REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2vx1_1_A DATA FIRST_RESID 608 DATA SEQUENCE KEIDVSYVKI EEVIGAGEFG EVCRGRLKAP GKKESCVAIK TLKGGYTERQ DATA SEQUENCE RREFLSEASI MGQFEHPNII RLEGVVTNSM PVMILTEFME NGALDSFLRL DATA SEQUENCE NDGQFTVIQL VGMLRGIASG MRYLAEMSYV HRDLAARNIL VNSNLVCKVS DATA SEQUENCE DFGLSRFLEE NSSDXXXXXX XGGKIPIRWT APEAIAFRKF TSASDAWSYG DATA SEQUENCE IVMWEVMSFG ERPYWDMSNQ DVINAIEQDY RLPPPPDCPT SLHQLMLDCW DATA SEQUENCE QKDRNARPRF PQVVSALDKM IRNPASLKIV A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 608 K HA 0.000 nan 4.320 nan 0.000 0.191 608 K C 0.000 176.590 176.600 -0.017 0.000 0.988 608 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 608 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 609 E N 4.198 124.388 120.200 -0.018 0.000 2.324 609 E HA 0.205 4.703 4.350 0.248 0.000 0.271 609 E C -0.871 175.714 176.600 -0.025 0.000 1.028 609 E CA 0.023 56.407 56.400 -0.025 0.000 0.890 609 E CB 0.503 30.184 29.700 -0.032 0.000 1.004 609 E HN 0.407 nan 8.360 nan 0.000 0.431 610 I N 4.102 124.652 120.570 -0.033 0.000 2.354 610 I HA 0.133 4.452 4.170 0.248 0.000 0.292 610 I C 0.216 176.232 176.117 -0.168 0.000 0.989 610 I CA -0.853 60.420 61.300 -0.045 0.000 1.188 610 I CB 1.336 39.347 38.000 0.019 0.000 1.342 610 I HN 0.521 nan 8.210 nan 0.000 0.457 611 D N 5.346 125.499 120.400 -0.411 0.000 2.487 611 D HA -0.065 4.724 4.640 0.248 0.000 0.243 611 D C 0.979 177.020 176.300 -0.431 0.000 1.154 611 D CA 0.426 54.068 54.000 -0.596 0.000 0.876 611 D CB 1.622 41.652 40.800 -1.283 0.000 1.161 611 D HN 0.351 nan 8.370 nan 0.000 0.478 612 V N 4.026 123.806 119.914 -0.225 0.000 2.720 612 V HA -0.235 4.034 4.120 0.248 0.000 0.256 612 V C 2.279 178.333 176.094 -0.067 0.000 1.082 612 V CA 2.444 64.681 62.300 -0.106 0.000 1.101 612 V CB -0.356 31.429 31.823 -0.062 0.000 0.693 612 V HN 0.717 nan 8.190 nan 0.000 0.479 613 S N -0.962 114.677 115.700 -0.101 0.000 2.474 613 S HA -0.158 4.461 4.470 0.248 0.000 0.235 613 S C 1.717 176.438 174.600 0.202 0.000 0.997 613 S CA 1.095 59.312 58.200 0.028 0.000 0.949 613 S CB -0.546 62.678 63.200 0.040 0.000 0.766 613 S HN 0.671 nan 8.310 nan 0.000 0.517 614 Y N 1.483 121.780 120.300 -0.005 0.000 2.546 614 Y HA 0.428 5.126 4.550 0.247 0.000 0.287 614 Y C 0.708 176.603 175.900 -0.008 0.000 1.158 614 Y CA -1.320 56.776 58.100 -0.006 0.000 1.307 614 Y CB -0.651 37.806 38.460 -0.006 0.000 1.036 614 Y HN 0.139 nan 8.280 nan 0.000 0.532 615 V N 0.294 120.288 119.914 0.134 0.000 2.459 615 V HA 0.404 4.672 4.120 0.248 0.000 0.295 615 V C -0.273 175.845 176.094 0.040 0.000 1.029 615 V CA -1.205 61.136 62.300 0.069 0.000 0.874 615 V CB 1.860 33.709 31.823 0.044 0.000 0.985 615 V HN -0.126 nan 8.190 nan 0.000 0.438 616 K N 5.971 126.383 120.400 0.021 0.000 2.413 616 K HA 0.626 5.095 4.320 0.248 0.000 0.257 616 K C -0.907 175.686 176.600 -0.011 0.000 0.946 616 K CA -0.449 55.841 56.287 0.005 0.000 0.823 616 K CB 1.283 33.783 32.500 0.000 0.000 1.109 616 K HN 0.665 nan 8.250 nan 0.000 0.427 617 I N 4.376 124.940 120.570 -0.009 0.000 2.371 617 I HA 0.259 4.578 4.170 0.248 0.000 0.290 617 I C 1.367 177.468 176.117 -0.026 0.000 1.028 617 I CA 0.038 61.327 61.300 -0.018 0.000 1.345 617 I CB 1.433 39.431 38.000 -0.003 0.000 1.407 617 I HN 0.848 nan 8.210 nan 0.000 0.501 618 E N 3.858 124.029 120.200 -0.048 0.000 2.244 618 E HA 0.117 4.615 4.350 0.248 0.000 0.196 618 E C 0.168 176.746 176.600 -0.035 0.000 0.939 618 E CA 0.265 56.636 56.400 -0.049 0.000 0.884 618 E CB 0.894 30.545 29.700 -0.080 0.000 0.850 618 E HN 0.627 nan 8.360 nan 0.000 0.481 619 E N 0.120 120.298 120.200 -0.036 0.000 2.380 619 E HA 0.183 4.682 4.350 0.248 0.000 0.281 619 E C -1.604 174.998 176.600 0.004 0.000 0.999 619 E CA -0.406 55.987 56.400 -0.012 0.000 0.800 619 E CB 1.970 31.664 29.700 -0.010 0.000 1.228 619 E HN -0.175 nan 8.360 nan 0.000 0.436 620 V N 5.620 125.547 119.914 0.022 0.000 2.455 620 V HA 0.175 4.444 4.120 0.248 0.000 0.273 620 V C 1.071 177.197 176.094 0.053 0.000 1.045 620 V CA 0.207 62.529 62.300 0.038 0.000 0.976 620 V CB 0.630 32.475 31.823 0.037 0.000 0.993 620 V HN 0.646 nan 8.190 nan 0.000 0.475 621 I N 1.578 122.192 120.570 0.073 0.000 4.154 621 I HA 0.731 5.050 4.170 0.248 0.000 0.334 621 I C 0.680 176.853 176.117 0.094 0.000 1.371 621 I CA 0.088 61.446 61.300 0.097 0.000 1.110 621 I CB 0.722 38.812 38.000 0.149 0.000 1.085 621 I HN 0.630 nan 8.210 nan 0.000 0.398 622 G N 1.081 109.932 108.800 0.083 0.000 2.495 622 G HA2 0.716 4.825 3.960 0.248 0.000 0.294 622 G HA3 0.716 4.825 3.960 0.248 0.000 0.294 622 G C -2.112 172.830 174.900 0.070 0.000 1.397 622 G CA -0.205 44.941 45.100 0.077 0.000 0.790 622 G HN 0.312 nan 8.290 nan 0.000 0.486 623 A N -0.935 121.923 122.820 0.063 0.000 2.371 623 A HA 0.953 5.422 4.320 0.248 0.000 0.311 623 A C 0.304 177.925 177.584 0.061 0.000 1.068 623 A CA 0.178 52.250 52.037 0.058 0.000 0.744 623 A CB 1.619 20.644 19.000 0.043 0.000 1.239 623 A HN 1.911 nan 8.150 nan 0.000 0.435 624 G N -0.401 108.445 108.800 0.078 0.000 2.820 624 G HA2 0.473 4.581 3.960 0.248 0.000 0.291 624 G HA3 0.473 4.581 3.960 0.248 0.000 0.291 624 G C 0.522 175.442 174.900 0.034 0.000 1.323 624 G CA 0.213 45.363 45.100 0.083 0.000 1.055 624 G HN 0.851 nan 8.290 nan 0.000 0.520 625 E N -1.116 119.073 120.200 -0.019 0.000 2.130 625 E HA -0.149 4.349 4.350 0.248 0.000 0.196 625 E C 0.942 177.321 176.600 -0.369 0.000 0.998 625 E CA 1.517 57.765 56.400 -0.253 0.000 0.806 625 E CB -0.131 29.312 29.700 -0.429 0.000 0.738 625 E HN 0.384 nan 8.360 nan 0.000 0.459 626 F N -1.172 118.827 119.950 0.081 0.000 2.706 626 F HA 0.424 5.100 4.527 0.248 0.000 0.313 626 F C 0.774 176.536 175.800 -0.064 0.000 1.096 626 F CA 0.360 58.361 58.000 0.002 0.000 1.219 626 F CB 1.825 40.807 39.000 -0.030 0.000 1.051 626 F HN 0.161 nan 8.300 nan 0.000 0.568 627 G N -0.327 108.555 108.800 0.138 0.000 2.344 627 G HA2 0.150 4.259 3.960 0.248 0.000 0.282 627 G HA3 0.150 4.259 3.960 0.248 0.000 0.282 627 G C -1.360 173.596 174.900 0.093 0.000 1.281 627 G CA -1.015 44.132 45.100 0.077 0.000 0.877 627 G HN -0.062 nan 8.290 nan 0.000 0.494 628 E N -1.077 119.169 120.200 0.076 0.000 2.349 628 E HA 0.509 5.008 4.350 0.248 0.000 0.262 628 E C -0.575 176.089 176.600 0.107 0.000 1.088 628 E CA -0.452 55.995 56.400 0.078 0.000 0.899 628 E CB 2.047 31.781 29.700 0.057 0.000 1.044 628 E HN 0.286 nan 8.360 nan 0.000 0.420 629 V N 1.990 121.963 119.914 0.098 0.000 2.495 629 V HA 0.304 4.573 4.120 0.248 0.000 0.298 629 V C -0.360 175.790 176.094 0.093 0.000 1.031 629 V CA -0.704 61.661 62.300 0.108 0.000 0.871 629 V CB 1.368 33.259 31.823 0.114 0.000 0.988 629 V HN 0.814 nan 8.190 nan 0.000 0.432 630 C N 3.930 123.281 119.300 0.084 0.000 2.779 630 C HA 0.684 5.292 4.460 0.248 0.000 0.314 630 C C 0.133 175.132 174.990 0.014 0.000 1.231 630 C CA -0.967 58.078 59.018 0.046 0.000 1.652 630 C CB 2.021 29.777 27.740 0.026 0.000 2.198 630 C HN 0.962 nan 8.230 nan 0.000 0.483 631 R N 0.523 120.978 120.500 -0.075 0.000 2.474 631 R HA 0.686 5.175 4.340 0.248 0.000 0.295 631 R C -0.004 176.164 176.300 -0.221 0.000 0.980 631 R CA 0.185 56.107 56.100 -0.296 0.000 0.934 631 R CB 1.242 31.236 30.300 -0.510 0.000 1.101 631 R HN 1.067 nan 8.270 nan 0.000 0.469 632 G N 2.092 110.745 108.800 -0.245 0.000 2.619 632 G HA2 0.411 4.520 3.960 0.248 0.000 0.305 632 G HA3 0.411 4.520 3.960 0.248 0.000 0.305 632 G C -1.595 173.230 174.900 -0.124 0.000 1.330 632 G CA -0.712 44.305 45.100 -0.137 0.000 0.789 632 G HN 0.389 nan 8.290 nan 0.000 0.487 633 R N -0.636 119.826 120.500 -0.063 0.000 2.686 633 R HA 0.619 5.108 4.340 0.248 0.000 0.286 633 R C -1.728 174.569 176.300 -0.005 0.000 0.969 633 R CA -0.795 55.282 56.100 -0.039 0.000 0.898 633 R CB 2.108 32.387 30.300 -0.035 0.000 1.183 633 R HN 0.461 nan 8.270 nan 0.000 0.456 634 L N 2.273 123.498 121.223 0.003 0.000 2.356 634 L HA 0.531 5.020 4.340 0.248 0.000 0.277 634 L C -1.122 175.747 176.870 -0.001 0.000 0.996 634 L CA -0.519 54.338 54.840 0.028 0.000 0.822 634 L CB 1.363 43.443 42.059 0.035 0.000 1.256 634 L HN 0.450 nan 8.230 nan 0.000 0.413 635 K N 4.386 124.778 120.400 -0.013 0.000 2.613 635 K HA 0.863 5.332 4.320 0.248 0.000 0.248 635 K C -1.635 174.803 176.600 -0.270 0.000 0.959 635 K CA -0.046 56.184 56.287 -0.096 0.000 0.855 635 K CB 1.592 34.048 32.500 -0.074 0.000 1.143 635 K HN 0.724 nan 8.250 nan 0.000 0.437 636 A N 4.786 127.410 122.820 -0.327 0.000 2.340 636 A HA 0.746 5.215 4.320 0.248 0.000 0.331 636 A C -2.554 174.779 177.584 -0.418 0.000 1.140 636 A CA -2.003 49.665 52.037 -0.615 0.000 0.801 636 A CB 0.574 19.400 19.000 -0.290 0.000 1.234 636 A HN 0.617 nan 8.150 nan 0.000 0.469 637 P HA 0.240 nan 4.420 nan 0.000 0.262 637 P C 1.035 178.255 177.300 -0.132 0.000 1.182 637 P CA 2.205 65.172 63.100 -0.221 0.000 0.761 637 P CB 0.584 32.194 31.700 -0.151 0.000 0.795 638 G N 1.252 109.994 108.800 -0.097 0.000 2.199 638 G HA2 -0.217 3.892 3.960 0.248 0.000 0.254 638 G HA3 -0.217 3.892 3.960 0.248 0.000 0.254 638 G C 0.045 174.910 174.900 -0.060 0.000 0.982 638 G CA -0.014 45.047 45.100 -0.064 0.000 0.632 638 G HN 0.612 nan 8.290 nan 0.000 0.529 639 K N 0.063 120.417 120.400 -0.077 0.000 2.328 639 K HA 0.719 5.188 4.320 0.248 0.000 0.246 639 K C 0.174 176.737 176.600 -0.062 0.000 0.955 639 K CA -0.612 55.638 56.287 -0.062 0.000 0.817 639 K CB 2.016 34.479 32.500 -0.062 0.000 1.208 639 K HN 0.502 nan 8.250 nan 0.000 0.432 640 K N 1.077 121.451 120.400 -0.044 0.000 2.319 640 K HA 0.113 4.582 4.320 0.248 0.000 0.265 640 K C 0.475 177.052 176.600 -0.038 0.000 1.000 640 K CA -0.454 55.810 56.287 -0.037 0.000 0.943 640 K CB 0.579 33.064 32.500 -0.025 0.000 0.950 640 K HN 0.761 nan 8.250 nan 0.000 0.485 641 E N 0.847 121.026 120.200 -0.035 0.000 2.413 641 E HA 0.076 4.575 4.350 0.248 0.000 0.263 641 E C -0.284 176.305 176.600 -0.017 0.000 1.015 641 E CA -0.018 56.364 56.400 -0.030 0.000 0.916 641 E CB 0.504 30.188 29.700 -0.027 0.000 0.947 641 E HN 0.665 nan 8.360 nan 0.000 0.440 642 S N 3.010 118.704 115.700 -0.011 0.000 2.595 642 S HA 0.335 4.953 4.470 0.248 0.000 0.281 642 S C -0.601 174.000 174.600 0.002 0.000 1.117 642 S CA -1.123 57.078 58.200 0.002 0.000 0.873 642 S CB 1.393 64.599 63.200 0.009 0.000 1.108 642 S HN 0.618 nan 8.310 nan 0.000 0.477 643 C N 2.929 122.239 119.300 0.017 0.000 2.593 643 C HA 0.774 5.383 4.460 0.248 0.000 0.409 643 C C 0.229 175.244 174.990 0.040 0.000 1.304 643 C CA 0.310 59.325 59.018 -0.006 0.000 2.007 643 C CB -0.870 26.895 27.740 0.042 0.000 2.614 643 C HN 0.961 nan 8.230 nan 0.000 0.585 644 V N 3.504 123.407 119.914 -0.018 0.000 3.078 644 V HA 0.938 5.206 4.120 0.248 0.000 0.311 644 V C -0.079 176.042 176.094 0.045 0.000 1.138 644 V CA -0.662 61.671 62.300 0.055 0.000 1.007 644 V CB 1.270 33.113 31.823 0.034 0.000 1.045 644 V HN 1.200 nan 8.190 nan 0.000 0.432 645 A N 3.238 126.166 122.820 0.180 0.000 2.304 645 A HA 0.921 5.390 4.320 0.248 0.000 0.301 645 A C -0.495 177.149 177.584 0.100 0.000 1.132 645 A CA -0.652 51.498 52.037 0.188 0.000 0.819 645 A CB 0.489 19.649 19.000 0.267 0.000 1.094 645 A HN 0.951 nan 8.150 nan 0.000 0.492 646 I N 1.621 122.242 120.570 0.085 0.000 2.478 646 I HA 0.291 4.610 4.170 0.248 0.000 0.287 646 I C -0.228 175.953 176.117 0.107 0.000 1.042 646 I CA -0.295 61.051 61.300 0.077 0.000 1.067 646 I CB 2.124 40.155 38.000 0.052 0.000 1.233 646 I HN 0.592 nan 8.210 nan 0.000 0.431 647 K N 4.253 124.736 120.400 0.138 0.000 2.185 647 K HA 0.583 5.052 4.320 0.248 0.000 0.269 647 K C -0.337 176.461 176.600 0.330 0.000 0.987 647 K CA -0.487 55.940 56.287 0.232 0.000 0.865 647 K CB 1.880 34.522 32.500 0.235 0.000 1.090 647 K HN 0.687 nan 8.250 nan 0.000 0.450 648 T N 0.244 114.940 114.554 0.236 0.000 2.885 648 T HA 0.547 5.045 4.350 0.248 0.000 0.285 648 T C -0.820 173.775 174.700 -0.175 0.000 1.019 648 T CA -0.984 61.164 62.100 0.080 0.000 1.010 648 T CB 1.223 70.108 68.868 0.029 0.000 1.022 648 T HN 0.334 nan 8.240 nan 0.000 0.466 649 L N 2.159 123.099 121.223 -0.472 0.000 2.377 649 L HA 0.584 5.073 4.340 0.248 0.000 0.270 649 L C -0.284 176.355 176.870 -0.386 0.000 0.991 649 L CA -0.397 53.999 54.840 -0.740 0.000 0.851 649 L CB 1.031 42.168 42.059 -1.536 0.000 1.218 649 L HN 0.733 nan 8.230 nan 0.000 0.420 650 K N 2.486 122.793 120.400 -0.155 0.000 2.399 650 K HA 0.669 5.138 4.320 0.248 0.000 0.247 650 K C 0.399 177.132 176.600 0.221 0.000 1.036 650 K CA -0.525 55.773 56.287 0.018 0.000 0.977 650 K CB 0.415 32.927 32.500 0.021 0.000 1.272 650 K HN 0.726 nan 8.250 nan 0.000 0.501 651 G N -1.128 107.786 108.800 0.190 0.000 2.699 651 G HA2 0.308 4.417 3.960 0.248 0.000 0.246 651 G HA3 0.308 4.417 3.960 0.248 0.000 0.246 651 G C 0.693 175.652 174.900 0.099 0.000 1.219 651 G CA 0.303 45.484 45.100 0.135 0.000 0.866 651 G HN 0.728 nan 8.290 nan 0.000 0.572 652 G N -1.608 107.141 108.800 -0.086 0.000 2.176 652 G HA2 -0.165 3.943 3.960 0.248 0.000 0.232 652 G HA3 -0.165 3.943 3.960 0.248 0.000 0.232 652 G C 0.256 175.146 174.900 -0.017 0.000 0.986 652 G CA 0.765 45.835 45.100 -0.049 0.000 0.643 652 G HN 1.641 nan 8.290 nan 0.000 0.522 653 Y N 1.632 121.921 120.300 -0.018 0.000 2.320 653 Y HA 0.723 5.422 4.550 0.249 0.000 0.324 653 Y C 0.861 176.751 175.900 -0.016 0.000 1.190 653 Y CA -0.844 57.250 58.100 -0.011 0.000 1.215 653 Y CB 0.320 38.744 38.460 -0.061 0.000 1.221 653 Y HN 0.391 nan 8.280 nan 0.000 0.486 654 T N -0.954 113.662 114.554 0.103 0.000 2.813 654 T HA 0.101 4.600 4.350 0.248 0.000 0.297 654 T C 0.797 175.574 174.700 0.129 0.000 1.036 654 T CA -0.502 61.628 62.100 0.050 0.000 1.044 654 T CB 0.953 69.858 68.868 0.063 0.000 0.993 654 T HN 0.796 nan 8.240 nan 0.000 0.535 655 E N 0.220 120.460 120.200 0.067 0.000 2.153 655 E HA -0.129 4.370 4.350 0.248 0.000 0.194 655 E C 2.464 179.106 176.600 0.071 0.000 0.988 655 E CA 0.634 57.087 56.400 0.088 0.000 0.811 655 E CB -0.163 29.561 29.700 0.041 0.000 0.746 655 E HN 0.550 nan 8.360 nan 0.000 0.466 656 R N 0.609 121.143 120.500 0.058 0.000 2.096 656 R HA -0.099 4.389 4.340 0.248 0.000 0.235 656 R C 2.248 178.572 176.300 0.040 0.000 1.127 656 R CA 1.676 57.804 56.100 0.047 0.000 0.968 656 R CB -0.480 29.851 30.300 0.051 0.000 0.861 656 R HN 0.401 nan 8.270 nan 0.000 0.440 657 Q N -0.690 119.147 119.800 0.063 0.000 2.119 657 Q HA -0.047 4.442 4.340 0.248 0.000 0.201 657 Q C 2.474 178.326 176.000 -0.247 0.000 0.972 657 Q CA 1.806 57.600 55.803 -0.015 0.000 0.847 657 Q CB -0.318 28.502 28.738 0.136 0.000 0.903 657 Q HN 0.365 nan 8.270 nan 0.000 0.433 658 R N 0.596 121.042 120.500 -0.090 0.000 2.091 658 R HA -0.206 4.283 4.340 0.248 0.000 0.238 658 R C 2.539 178.790 176.300 -0.082 0.000 1.136 658 R CA 1.818 57.823 56.100 -0.158 0.000 0.959 658 R CB -0.121 30.202 30.300 0.038 0.000 0.856 658 R HN 0.155 nan 8.270 nan 0.000 0.437 659 R N 0.891 121.369 120.500 -0.037 0.000 2.092 659 R HA -0.124 4.364 4.340 0.248 0.000 0.231 659 R C 1.918 178.191 176.300 -0.045 0.000 1.119 659 R CA 1.752 57.836 56.100 -0.027 0.000 0.970 659 R CB -1.094 29.202 30.300 -0.007 0.000 0.864 659 R HN 0.391 nan 8.270 nan 0.000 0.440 660 E N -0.447 119.717 120.200 -0.061 0.000 2.072 660 E HA -0.084 4.414 4.350 0.248 0.000 0.191 660 E C 1.669 178.220 176.600 -0.081 0.000 0.985 660 E CA 1.342 57.720 56.400 -0.037 0.000 0.801 660 E CB -0.456 29.273 29.700 0.049 0.000 0.750 660 E HN 0.565 nan 8.360 nan 0.000 0.452 661 F N 0.587 120.256 119.950 -0.467 0.000 2.069 661 F HA -0.145 4.529 4.527 0.245 0.000 0.298 661 F C 1.805 177.484 175.800 -0.202 0.000 1.113 661 F CA 1.576 59.304 58.000 -0.454 0.000 1.214 661 F CB -0.253 38.337 39.000 -0.683 0.000 0.978 661 F HN 0.042 nan 8.300 nan 0.000 0.474 662 L N 0.004 121.156 121.223 -0.118 0.000 2.291 662 L HA -0.148 4.341 4.340 0.248 0.000 0.214 662 L C 2.628 179.405 176.870 -0.155 0.000 1.120 662 L CA 1.064 55.805 54.840 -0.165 0.000 0.799 662 L CB -0.876 41.154 42.059 -0.047 0.000 0.925 662 L HN 0.316 nan 8.230 nan 0.000 0.446 663 S N -0.553 115.081 115.700 -0.109 0.000 2.419 663 S HA -0.288 4.331 4.470 0.248 0.000 0.235 663 S C 1.778 176.325 174.600 -0.089 0.000 1.019 663 S CA 1.526 59.677 58.200 -0.081 0.000 0.982 663 S CB -0.341 62.834 63.200 -0.042 0.000 0.789 663 S HN 0.548 nan 8.310 nan 0.000 0.490 664 E N 1.682 121.815 120.200 -0.112 0.000 2.110 664 E HA -0.096 4.402 4.350 0.248 0.000 0.193 664 E C 2.158 178.690 176.600 -0.113 0.000 0.988 664 E CA 0.963 57.321 56.400 -0.070 0.000 0.804 664 E CB -0.512 29.136 29.700 -0.087 0.000 0.745 664 E HN 0.679 nan 8.360 nan 0.000 0.458 665 A N 0.484 123.196 122.820 -0.181 0.000 1.877 665 A HA -0.170 4.299 4.320 0.248 0.000 0.216 665 A C 2.397 179.876 177.584 -0.175 0.000 1.186 665 A CA 1.812 53.747 52.037 -0.171 0.000 0.620 665 A CB -0.709 18.187 19.000 -0.174 0.000 0.822 665 A HN 0.285 nan 8.150 nan 0.000 0.443 666 S N -0.111 115.492 115.700 -0.162 0.000 2.359 666 S HA -0.167 4.452 4.470 0.248 0.000 0.224 666 S C 1.827 176.272 174.600 -0.258 0.000 1.035 666 S CA 1.692 59.789 58.200 -0.172 0.000 1.018 666 S CB -0.548 62.574 63.200 -0.129 0.000 0.876 666 S HN 0.532 nan 8.310 nan 0.000 0.448 667 I N 1.302 121.714 120.570 -0.263 0.000 2.142 667 I HA -0.218 4.100 4.170 0.248 0.000 0.240 667 I C 2.454 178.120 176.117 -0.751 0.000 1.078 667 I CA 1.253 62.290 61.300 -0.439 0.000 1.343 667 I CB -0.398 37.474 38.000 -0.214 0.000 1.046 667 I HN 0.267 nan 8.210 nan 0.000 0.405 668 M N 0.387 119.675 119.600 -0.520 0.000 2.144 668 M HA -0.170 4.458 4.480 0.248 0.000 0.260 668 M C 2.226 178.268 176.300 -0.430 0.000 1.067 668 M CA 1.982 56.978 55.300 -0.507 0.000 1.095 668 M CB -0.897 31.566 32.600 -0.228 0.000 1.365 668 M HN 0.413 nan 8.290 nan 0.000 0.406 669 G N -0.583 108.001 108.800 -0.358 0.000 2.598 669 G HA2 -0.159 3.950 3.960 0.248 0.000 0.215 669 G HA3 -0.159 3.950 3.960 0.248 0.000 0.215 669 G C 1.313 176.025 174.900 -0.313 0.000 1.131 669 G CA 0.177 45.121 45.100 -0.260 0.000 0.785 669 G HN 0.511 nan 8.290 nan 0.000 0.539 670 Q N -0.814 118.648 119.800 -0.563 0.000 2.435 670 Q HA 0.178 4.667 4.340 0.248 0.000 0.207 670 Q C -0.192 175.575 176.000 -0.388 0.000 0.956 670 Q CA 0.186 55.643 55.803 -0.576 0.000 0.917 670 Q CB 0.162 28.386 28.738 -0.858 0.000 0.997 670 Q HN 0.559 nan 8.270 nan 0.000 0.497 671 F N -0.140 119.738 119.950 -0.120 0.000 2.538 671 F HA 0.439 5.111 4.527 0.241 0.000 0.325 671 F C -0.008 175.759 175.800 -0.054 0.000 1.066 671 F CA -1.178 56.817 58.000 -0.008 0.000 0.946 671 F CB 1.726 40.673 39.000 -0.090 0.000 1.199 671 F HN -0.210 nan 8.300 nan 0.000 0.473 672 E N 2.510 122.803 120.200 0.156 0.000 2.378 672 E HA 0.211 4.710 4.350 0.248 0.000 0.282 672 E C -1.872 174.585 176.600 -0.238 0.000 0.910 672 E CA -0.490 55.893 56.400 -0.029 0.000 0.816 672 E CB 1.104 30.811 29.700 0.012 0.000 1.359 672 E HN 0.739 nan 8.360 nan 0.000 0.397 673 H N 4.518 123.344 119.070 -0.406 0.000 3.112 673 H HA 0.197 4.903 4.556 0.251 0.000 0.347 673 H C -2.411 172.754 175.328 -0.271 0.000 1.188 673 H CA -1.419 54.327 56.048 -0.504 0.000 1.240 673 H CB 2.241 31.385 29.762 -1.031 0.000 1.920 673 H HN 0.328 nan 8.280 nan 0.000 0.535 674 P HA -0.029 nan 4.420 nan 0.000 0.225 674 P C -0.031 177.240 177.300 -0.050 0.000 1.148 674 P CA 0.980 63.949 63.100 -0.218 0.000 0.779 674 P CB 0.296 31.834 31.700 -0.271 0.000 0.780 675 N N -0.639 118.168 118.700 0.179 0.000 2.273 675 N HA 0.156 5.045 4.740 0.248 0.000 0.231 675 N C -0.368 175.204 175.510 0.103 0.000 1.134 675 N CA -0.082 53.064 53.050 0.160 0.000 0.856 675 N CB 0.391 38.980 38.487 0.170 0.000 1.068 675 N HN 0.033 nan 8.380 nan 0.000 0.510 676 I N 1.165 121.785 120.570 0.084 0.000 2.498 676 I HA 0.304 4.623 4.170 0.248 0.000 0.290 676 I C -0.039 176.125 176.117 0.079 0.000 1.032 676 I CA -0.923 60.424 61.300 0.079 0.000 1.073 676 I CB 1.541 39.529 38.000 -0.019 0.000 1.251 676 I HN -0.038 nan 8.210 nan 0.000 0.426 677 I N 4.919 125.579 120.570 0.150 0.000 2.821 677 I HA -0.049 4.269 4.170 0.248 0.000 0.294 677 I C 1.026 177.177 176.117 0.057 0.000 1.210 677 I CA 0.419 61.783 61.300 0.107 0.000 1.430 677 I CB -0.259 37.832 38.000 0.151 0.000 1.356 677 I HN 0.542 nan 8.210 nan 0.000 0.563 678 R N 5.949 126.463 120.500 0.023 0.000 2.265 678 R HA 0.281 4.770 4.340 0.248 0.000 0.314 678 R C -0.663 175.635 176.300 -0.003 0.000 1.053 678 R CA -0.793 55.306 56.100 -0.002 0.000 0.931 678 R CB 0.786 31.080 30.300 -0.010 0.000 1.024 678 R HN 0.445 nan 8.270 nan 0.000 0.457 679 L N 4.324 125.530 121.223 -0.028 0.000 2.367 679 L HA 0.120 4.608 4.340 0.248 0.000 0.275 679 L C 0.728 177.584 176.870 -0.023 0.000 1.129 679 L CA 0.589 55.408 54.840 -0.035 0.000 0.839 679 L CB 1.186 43.201 42.059 -0.074 0.000 1.133 679 L HN 0.750 nan 8.230 nan 0.000 0.453 680 E N 3.494 123.689 120.200 -0.008 0.000 2.127 680 E HA 0.312 4.810 4.350 0.248 0.000 0.191 680 E C 0.622 177.221 176.600 -0.002 0.000 0.964 680 E CA 0.762 57.162 56.400 0.001 0.000 0.832 680 E CB 0.488 30.199 29.700 0.018 0.000 0.790 680 E HN 0.864 nan 8.360 nan 0.000 0.465 681 G N 0.021 108.815 108.800 -0.010 0.000 2.323 681 G HA2 0.335 4.443 3.960 0.248 0.000 0.291 681 G HA3 0.335 4.443 3.960 0.248 0.000 0.291 681 G C -1.376 173.512 174.900 -0.021 0.000 1.278 681 G CA -0.248 44.843 45.100 -0.015 0.000 0.860 681 G HN 0.174 nan 8.290 nan 0.000 0.504 682 V N -3.005 116.897 119.914 -0.020 0.000 3.078 682 V HA 0.914 5.183 4.120 0.248 0.000 0.311 682 V C -0.795 175.295 176.094 -0.007 0.000 1.138 682 V CA -1.114 61.177 62.300 -0.016 0.000 1.007 682 V CB 1.696 33.500 31.823 -0.031 0.000 1.045 682 V HN 1.145 nan 8.190 nan 0.000 0.432 683 V N 2.510 122.429 119.914 0.007 0.000 2.376 683 V HA 0.569 4.838 4.120 0.248 0.000 0.287 683 V C 0.923 177.021 176.094 0.008 0.000 1.015 683 V CA 0.579 62.877 62.300 -0.003 0.000 0.834 683 V CB 1.100 32.921 31.823 -0.002 0.000 1.001 683 V HN 1.226 nan 8.190 nan 0.000 0.428 684 T N -0.342 114.210 114.554 -0.003 0.000 2.969 684 T HA 0.092 4.590 4.350 0.248 0.000 0.258 684 T C 0.794 175.495 174.700 0.001 0.000 0.962 684 T CA 0.165 62.267 62.100 0.004 0.000 0.903 684 T CB -0.166 68.703 68.868 0.001 0.000 1.177 684 T HN 0.485 nan 8.240 nan 0.000 0.511 685 N N 1.981 120.675 118.700 -0.011 0.000 2.322 685 N HA 0.235 5.124 4.740 0.248 0.000 0.194 685 N C 0.112 175.615 175.510 -0.011 0.000 1.126 685 N CA 0.016 53.058 53.050 -0.013 0.000 0.845 685 N CB 0.391 38.864 38.487 -0.025 0.000 0.976 685 N HN 0.566 nan 8.380 nan 0.000 0.475 686 S N -0.806 114.890 115.700 -0.007 0.000 2.688 686 S HA 0.562 5.180 4.470 0.248 0.000 0.275 686 S C -1.362 173.243 174.600 0.008 0.000 1.175 686 S CA -1.026 57.172 58.200 -0.003 0.000 0.818 686 S CB 1.678 64.870 63.200 -0.014 0.000 1.157 686 S HN -0.225 nan 8.310 nan 0.000 0.482 687 M N 2.240 121.847 119.600 0.012 0.000 2.456 687 M HA 0.553 5.181 4.480 0.248 0.000 0.324 687 M C -2.556 173.749 176.300 0.009 0.000 1.124 687 M CA -2.009 53.302 55.300 0.019 0.000 0.959 687 M CB 0.647 33.270 32.600 0.039 0.000 1.692 687 M HN 0.693 nan 8.290 nan 0.000 0.444 688 P HA 0.333 nan 4.420 nan 0.000 0.274 688 P C -0.590 176.696 177.300 -0.024 0.000 1.231 688 P CA -0.472 62.619 63.100 -0.015 0.000 0.790 688 P CB 0.707 32.392 31.700 -0.024 0.000 0.951 689 V N 2.897 122.767 119.914 -0.074 0.000 2.655 689 V HA 0.122 4.390 4.120 0.248 0.000 0.300 689 V C 0.782 176.910 176.094 0.057 0.000 1.044 689 V CA 0.554 62.830 62.300 -0.039 0.000 1.095 689 V CB -0.168 31.574 31.823 -0.134 0.000 0.952 689 V HN 0.529 nan 8.190 nan 0.000 0.485 690 M N 5.470 125.152 119.600 0.136 0.000 2.550 690 M HA 0.617 5.246 4.480 0.248 0.000 0.292 690 M C -1.231 175.151 176.300 0.137 0.000 1.221 690 M CA -0.430 54.979 55.300 0.181 0.000 0.873 690 M CB 2.711 35.364 32.600 0.089 0.000 1.727 690 M HN 0.332 nan 8.290 nan 0.000 0.459 691 I N 2.688 123.314 120.570 0.093 0.000 2.436 691 I HA 0.471 4.790 4.170 0.248 0.000 0.289 691 I C -1.394 174.727 176.117 0.006 0.000 1.010 691 I CA -0.779 60.498 61.300 -0.038 0.000 1.098 691 I CB 1.754 39.622 38.000 -0.219 0.000 1.266 691 I HN 0.422 nan 8.210 nan 0.000 0.434 692 L N 5.964 127.189 121.223 0.004 0.000 2.322 692 L HA 0.672 5.161 4.340 0.248 0.000 0.281 692 L C 0.305 177.187 176.870 0.020 0.000 1.014 692 L CA -0.111 54.744 54.840 0.025 0.000 0.815 692 L CB 1.976 44.052 42.059 0.029 0.000 1.247 692 L HN 0.706 nan 8.230 nan 0.000 0.421 693 T N -1.808 112.772 114.554 0.043 0.000 2.864 693 T HA 0.587 5.086 4.350 0.248 0.000 0.289 693 T C -0.403 174.341 174.700 0.074 0.000 1.082 693 T CA -1.014 61.114 62.100 0.047 0.000 1.009 693 T CB 1.355 70.254 68.868 0.051 0.000 1.234 693 T HN 0.625 nan 8.240 nan 0.000 0.526 694 E N 0.411 120.649 120.200 0.063 0.000 2.436 694 E HA 0.193 4.692 4.350 0.248 0.000 0.262 694 E C -1.140 175.546 176.600 0.143 0.000 1.063 694 E CA -0.720 55.729 56.400 0.082 0.000 0.944 694 E CB 0.238 29.962 29.700 0.040 0.000 0.950 694 E HN 0.493 nan 8.360 nan 0.000 0.444 695 F N 3.108 123.055 119.950 -0.005 0.000 2.408 695 F HA 0.309 4.984 4.527 0.248 0.000 0.344 695 F C -0.594 175.196 175.800 -0.018 0.000 1.112 695 F CA -1.240 56.757 58.000 -0.005 0.000 1.096 695 F CB 1.243 40.242 39.000 -0.002 0.000 1.129 695 F HN 0.374 nan 8.300 nan 0.000 0.486 696 M N 6.123 125.314 119.600 -0.682 0.000 2.036 696 M HA 0.148 4.776 4.480 0.248 0.000 0.337 696 M C 1.038 176.763 176.300 -0.957 0.000 1.012 696 M CA -0.152 54.787 55.300 -0.601 0.000 0.962 696 M CB 0.887 33.294 32.600 -0.323 0.000 1.423 696 M HN 0.835 nan 8.290 nan 0.000 0.405 697 E N 2.961 122.649 120.200 -0.852 0.000 2.118 697 E HA -0.193 4.306 4.350 0.248 0.000 0.195 697 E C 0.685 177.063 176.600 -0.370 0.000 0.992 697 E CA 1.426 57.426 56.400 -0.666 0.000 0.804 697 E CB 0.419 29.996 29.700 -0.205 0.000 0.741 697 E HN 0.576 nan 8.360 nan 0.000 0.458 698 N N 0.165 118.632 118.700 -0.388 0.000 2.398 698 N HA 0.067 4.955 4.740 0.248 0.000 0.188 698 N C 0.694 176.040 175.510 -0.274 0.000 1.122 698 N CA 0.777 53.596 53.050 -0.384 0.000 0.866 698 N CB 0.720 38.665 38.487 -0.903 0.000 0.970 698 N HN 0.322 nan 8.380 nan 0.000 0.462 699 G N 1.126 109.782 108.800 -0.239 0.000 2.564 699 G HA2 -0.291 3.818 3.960 0.248 0.000 0.273 699 G HA3 -0.291 3.818 3.960 0.248 0.000 0.273 699 G C -0.102 174.750 174.900 -0.081 0.000 1.242 699 G CA -0.052 44.979 45.100 -0.115 0.000 0.951 699 G HN 0.493 nan 8.290 nan 0.000 0.564 700 A N -0.866 121.955 122.820 0.002 0.000 2.477 700 A HA 0.571 5.040 4.320 0.248 0.000 0.246 700 A C 1.509 179.143 177.584 0.084 0.000 1.078 700 A CA 0.715 52.767 52.037 0.025 0.000 0.770 700 A CB 0.842 19.866 19.000 0.039 0.000 1.011 700 A HN 1.935 nan 8.150 nan 0.000 0.494 701 L N 1.984 123.248 121.223 0.068 0.000 2.083 701 L HA -0.142 4.347 4.340 0.248 0.000 0.209 701 L C 2.208 179.192 176.870 0.190 0.000 1.083 701 L CA 2.828 57.753 54.840 0.141 0.000 0.752 701 L CB -0.675 41.428 42.059 0.072 0.000 0.899 701 L HN 0.912 nan 8.230 nan 0.000 0.433 702 D N -1.164 119.318 120.400 0.137 0.000 2.097 702 D HA -0.216 4.573 4.640 0.248 0.000 0.195 702 D C 1.905 178.300 176.300 0.158 0.000 0.989 702 D CA 1.884 55.970 54.000 0.143 0.000 0.827 702 D CB -0.764 40.119 40.800 0.138 0.000 0.966 702 D HN 0.524 nan 8.370 nan 0.000 0.456 703 S N -0.122 115.672 115.700 0.158 0.000 2.383 703 S HA -0.133 4.485 4.470 0.248 0.000 0.227 703 S C 2.058 176.778 174.600 0.199 0.000 1.026 703 S CA 0.566 58.859 58.200 0.154 0.000 0.981 703 S CB -1.115 62.165 63.200 0.133 0.000 0.818 703 S HN 0.275 nan 8.310 nan 0.000 0.472 704 F N 2.636 122.643 119.950 0.095 0.000 2.134 704 F HA 0.088 4.762 4.527 0.245 0.000 0.299 704 F C 1.912 177.832 175.800 0.200 0.000 1.097 704 F CA 1.000 59.077 58.000 0.128 0.000 1.264 704 F CB -0.456 38.609 39.000 0.108 0.000 1.001 704 F HN 0.131 nan 8.300 nan 0.000 0.479 705 L N -0.267 121.070 121.223 0.190 0.000 2.093 705 L HA -0.177 4.312 4.340 0.248 0.000 0.208 705 L C 2.683 179.658 176.870 0.175 0.000 1.085 705 L CA 1.213 56.171 54.840 0.196 0.000 0.755 705 L CB -0.621 41.560 42.059 0.203 0.000 0.904 705 L HN 0.041 nan 8.230 nan 0.000 0.435 706 R N -0.252 120.322 120.500 0.123 0.000 2.081 706 R HA -0.198 4.291 4.340 0.248 0.000 0.235 706 R C 2.222 178.517 176.300 -0.008 0.000 1.131 706 R CA 1.290 57.435 56.100 0.075 0.000 0.960 706 R CB -0.555 29.793 30.300 0.081 0.000 0.856 706 R HN 0.182 nan 8.270 nan 0.000 0.436 707 L N 1.416 122.622 121.223 -0.029 0.000 2.079 707 L HA -0.130 4.359 4.340 0.248 0.000 0.210 707 L C 0.693 177.451 176.870 -0.187 0.000 1.081 707 L CA 1.800 56.590 54.840 -0.083 0.000 0.752 707 L CB -0.191 41.834 42.059 -0.056 0.000 0.896 707 L HN 0.121 nan 8.230 nan 0.000 0.433 708 N N 0.253 118.791 118.700 -0.270 0.000 2.453 708 N HA 0.025 4.914 4.740 0.248 0.000 0.270 708 N C -0.528 174.703 175.510 -0.465 0.000 1.195 708 N CA -0.144 52.642 53.050 -0.440 0.000 0.902 708 N CB -0.166 37.891 38.487 -0.716 0.000 1.186 708 N HN 0.301 nan 8.380 nan 0.000 0.510 709 D N 0.300 120.459 120.400 -0.403 0.000 2.472 709 D HA 0.071 4.860 4.640 0.248 0.000 0.248 709 D C 1.389 177.070 176.300 -1.031 0.000 1.174 709 D CA 1.239 54.829 54.000 -0.683 0.000 0.883 709 D CB 0.272 40.867 40.800 -0.343 0.000 1.149 709 D HN 0.501 nan 8.370 nan 0.000 0.488 710 G N 3.676 111.246 108.800 -2.049 0.000 2.168 710 G HA2 -0.362 3.747 3.960 0.248 0.000 0.263 710 G HA3 -0.362 3.747 3.960 0.248 0.000 0.263 710 G C 0.851 175.382 174.900 -0.615 0.000 0.977 710 G CA 0.771 45.183 45.100 -1.146 0.000 0.659 710 G HN 0.604 nan 8.290 nan 0.000 0.533 711 Q N -1.355 118.053 119.800 -0.653 0.000 2.319 711 Q HA 0.414 4.903 4.340 0.248 0.000 0.209 711 Q C 0.346 176.092 176.000 -0.423 0.000 0.884 711 Q CA 0.044 55.539 55.803 -0.512 0.000 0.938 711 Q CB 0.539 28.881 28.738 -0.661 0.000 1.098 711 Q HN 0.594 nan 8.270 nan 0.000 0.517 712 F N 0.690 120.751 119.950 0.186 0.000 2.492 712 F HA 0.298 4.973 4.527 0.247 0.000 0.327 712 F C 0.934 176.857 175.800 0.206 0.000 1.079 712 F CA -1.343 56.774 58.000 0.194 0.000 0.967 712 F CB 1.391 40.514 39.000 0.204 0.000 1.169 712 F HN -0.171 nan 8.300 nan 0.000 0.472 713 T N -1.395 113.347 114.554 0.314 0.000 2.828 713 T HA 0.152 4.651 4.350 0.248 0.000 0.290 713 T C 1.077 175.867 174.700 0.149 0.000 1.019 713 T CA -0.826 61.386 62.100 0.187 0.000 1.031 713 T CB 1.252 70.193 68.868 0.123 0.000 1.001 713 T HN 0.370 nan 8.240 nan 0.000 0.531 714 V N 1.221 121.194 119.914 0.098 0.000 2.332 714 V HA -0.148 4.120 4.120 0.248 0.000 0.248 714 V C 2.581 178.695 176.094 0.034 0.000 1.055 714 V CA 1.446 63.778 62.300 0.052 0.000 1.038 714 V CB -0.821 31.025 31.823 0.037 0.000 0.651 714 V HN 0.777 nan 8.190 nan 0.000 0.450 715 I N -0.295 120.299 120.570 0.040 0.000 2.286 715 I HA -0.232 4.087 4.170 0.248 0.000 0.248 715 I C 2.559 178.686 176.117 0.017 0.000 1.115 715 I CA 1.528 62.843 61.300 0.025 0.000 1.392 715 I CB -1.165 36.851 38.000 0.026 0.000 1.065 715 I HN 0.469 nan 8.210 nan 0.000 0.418 716 Q N 0.293 120.112 119.800 0.032 0.000 2.050 716 Q HA -0.179 4.310 4.340 0.248 0.000 0.202 716 Q C 2.435 178.414 176.000 -0.036 0.000 0.980 716 Q CA 1.329 57.130 55.803 -0.002 0.000 0.840 716 Q CB -0.167 28.587 28.738 0.027 0.000 0.898 716 Q HN 0.464 nan 8.270 nan 0.000 0.424 717 L N -0.029 121.183 121.223 -0.019 0.000 2.042 717 L HA -0.200 4.288 4.340 0.248 0.000 0.210 717 L C 2.379 179.219 176.870 -0.050 0.000 1.076 717 L CA 0.808 55.607 54.840 -0.070 0.000 0.749 717 L CB -0.562 41.425 42.059 -0.119 0.000 0.893 717 L HN 0.102 nan 8.230 nan 0.000 0.432 718 V N 0.240 120.140 119.914 -0.024 0.000 2.407 718 V HA -0.195 4.074 4.120 0.248 0.000 0.248 718 V C 2.627 178.724 176.094 0.005 0.000 1.055 718 V CA 1.941 64.239 62.300 -0.004 0.000 1.049 718 V CB -1.201 30.624 31.823 0.003 0.000 0.662 718 V HN 0.575 nan 8.190 nan 0.000 0.455 719 G N -0.638 108.157 108.800 -0.008 0.000 2.422 719 G HA2 -0.263 3.845 3.960 0.248 0.000 0.218 719 G HA3 -0.263 3.845 3.960 0.248 0.000 0.218 719 G C 1.615 176.508 174.900 -0.012 0.000 1.146 719 G CA 1.071 46.164 45.100 -0.010 0.000 0.769 719 G HN 0.431 nan 8.290 nan 0.000 0.547 720 M N -0.114 119.468 119.600 -0.031 0.000 2.086 720 M HA 0.063 4.691 4.480 0.248 0.000 0.261 720 M C 2.568 178.879 176.300 0.018 0.000 1.067 720 M CA 1.121 56.404 55.300 -0.029 0.000 1.116 720 M CB -0.420 32.146 32.600 -0.057 0.000 1.348 720 M HN 0.121 nan 8.290 nan 0.000 0.407 721 L N -0.673 120.570 121.223 0.033 0.000 2.083 721 L HA -0.203 4.286 4.340 0.248 0.000 0.209 721 L C 2.831 179.816 176.870 0.191 0.000 1.083 721 L CA 0.941 55.852 54.840 0.119 0.000 0.752 721 L CB -0.681 41.431 42.059 0.088 0.000 0.899 721 L HN 0.325 nan 8.230 nan 0.000 0.433 722 R N 0.586 121.147 120.500 0.102 0.000 2.075 722 R HA -0.120 4.368 4.340 0.248 0.000 0.232 722 R C 2.136 178.474 176.300 0.063 0.000 1.126 722 R CA 1.653 57.798 56.100 0.075 0.000 0.963 722 R CB -0.746 29.578 30.300 0.041 0.000 0.858 722 R HN 0.384 nan 8.270 nan 0.000 0.435 723 G N 1.179 110.009 108.800 0.050 0.000 2.421 723 G HA2 -0.229 3.880 3.960 0.248 0.000 0.216 723 G HA3 -0.229 3.880 3.960 0.248 0.000 0.216 723 G C 1.710 176.642 174.900 0.053 0.000 1.171 723 G CA 0.892 46.018 45.100 0.042 0.000 0.775 723 G HN 0.321 nan 8.290 nan 0.000 0.543 724 I N 1.531 122.151 120.570 0.083 0.000 2.163 724 I HA -0.209 4.110 4.170 0.248 0.000 0.243 724 I C 3.282 179.431 176.117 0.053 0.000 1.085 724 I CA 1.148 62.512 61.300 0.106 0.000 1.347 724 I CB -0.224 37.902 38.000 0.210 0.000 1.044 724 I HN 0.237 nan 8.210 nan 0.000 0.408 725 A N -0.506 122.355 122.820 0.069 0.000 1.972 725 A HA -0.228 4.241 4.320 0.248 0.000 0.219 725 A C 2.480 179.980 177.584 -0.140 0.000 1.169 725 A CA 2.165 54.102 52.037 -0.168 0.000 0.635 725 A CB -0.721 18.165 19.000 -0.189 0.000 0.810 725 A HN 0.407 nan 8.150 nan 0.000 0.446 726 S N -0.648 115.028 115.700 -0.039 0.000 2.368 726 S HA 0.005 4.623 4.470 0.248 0.000 0.224 726 S C 2.074 176.585 174.600 -0.149 0.000 1.029 726 S CA 1.594 59.797 58.200 0.006 0.000 0.988 726 S CB -0.685 62.598 63.200 0.137 0.000 0.838 726 S HN 0.675 nan 8.310 nan 0.000 0.462 727 G N 1.816 110.518 108.800 -0.164 0.000 2.446 727 G HA2 -0.202 3.907 3.960 0.248 0.000 0.217 727 G HA3 -0.202 3.907 3.960 0.248 0.000 0.217 727 G C 1.468 176.167 174.900 -0.336 0.000 1.168 727 G CA 1.178 46.083 45.100 -0.325 0.000 0.771 727 G HN 0.423 nan 8.290 nan 0.000 0.551 728 M N 0.063 119.413 119.600 -0.417 0.000 2.175 728 M HA 0.068 4.696 4.480 0.248 0.000 0.264 728 M C 2.373 178.268 176.300 -0.675 0.000 1.063 728 M CA 0.913 55.769 55.300 -0.740 0.000 1.119 728 M CB -1.082 30.633 32.600 -1.475 0.000 1.377 728 M HN 0.305 nan 8.290 nan 0.000 0.415 729 R N -0.563 119.686 120.500 -0.419 0.000 2.096 729 R HA -0.253 4.236 4.340 0.248 0.000 0.240 729 R C 2.335 178.583 176.300 -0.088 0.000 1.139 729 R CA 2.049 58.093 56.100 -0.094 0.000 0.952 729 R CB -0.605 29.697 30.300 0.003 0.000 0.854 729 R HN 0.361 nan 8.270 nan 0.000 0.436 730 Y N 1.005 121.122 120.300 -0.304 0.000 2.145 730 Y HA -0.192 4.504 4.550 0.244 0.000 0.286 730 Y C 1.919 177.656 175.900 -0.273 0.000 1.145 730 Y CA 1.833 59.746 58.100 -0.310 0.000 1.148 730 Y CB -0.285 37.794 38.460 -0.636 0.000 0.981 730 Y HN 0.053 nan 8.280 nan 0.000 0.507 731 L N -0.176 120.860 121.223 -0.311 0.000 2.046 731 L HA -0.231 4.258 4.340 0.248 0.000 0.208 731 L C 2.790 179.567 176.870 -0.155 0.000 1.077 731 L CA 1.227 55.879 54.840 -0.313 0.000 0.747 731 L CB -0.989 41.025 42.059 -0.076 0.000 0.896 731 L HN 0.373 nan 8.230 nan 0.000 0.432 732 A N -0.196 122.567 122.820 -0.095 0.000 1.930 732 A HA -0.229 4.240 4.320 0.248 0.000 0.217 732 A C 2.180 179.754 177.584 -0.017 0.000 1.175 732 A CA 1.682 53.733 52.037 0.023 0.000 0.627 732 A CB -0.399 18.697 19.000 0.159 0.000 0.815 732 A HN 0.383 nan 8.150 nan 0.000 0.443 733 E N -0.251 119.896 120.200 -0.088 0.000 2.110 733 E HA -0.137 4.361 4.350 0.248 0.000 0.193 733 E C 1.664 178.187 176.600 -0.130 0.000 0.988 733 E CA 1.335 57.678 56.400 -0.096 0.000 0.804 733 E CB -0.238 29.393 29.700 -0.115 0.000 0.745 733 E HN 0.443 nan 8.360 nan 0.000 0.458 734 M N 0.167 119.624 119.600 -0.238 0.000 2.659 734 M HA 0.109 4.737 4.480 0.248 0.000 0.243 734 M C 0.358 176.666 176.300 0.014 0.000 1.111 734 M CA 0.540 55.747 55.300 -0.154 0.000 1.070 734 M CB -0.552 31.881 32.600 -0.279 0.000 1.525 734 M HN -0.014 nan 8.290 nan 0.000 0.517 735 S N 0.153 115.868 115.700 0.024 0.000 3.587 735 S HA -0.214 4.405 4.470 0.248 0.000 0.337 735 S C -0.281 174.400 174.600 0.134 0.000 1.119 735 S CA 0.573 58.815 58.200 0.070 0.000 0.976 735 S CB -2.242 60.993 63.200 0.058 0.000 0.922 735 S HN 0.658 nan 8.310 nan 0.000 0.503 736 Y N 1.147 121.464 120.300 0.028 0.000 2.335 736 Y HA 0.538 5.234 4.550 0.244 0.000 0.339 736 Y C -0.161 175.796 175.900 0.096 0.000 0.987 736 Y CA -0.781 57.373 58.100 0.090 0.000 1.140 736 Y CB 0.974 39.519 38.460 0.141 0.000 1.173 736 Y HN 0.054 nan 8.280 nan 0.000 0.486 737 V N 6.987 126.669 119.914 -0.385 0.000 2.383 737 V HA 0.048 4.317 4.120 0.248 0.000 0.275 737 V C 1.105 176.956 176.094 -0.405 0.000 1.036 737 V CA -0.354 61.820 62.300 -0.209 0.000 0.889 737 V CB 0.884 32.677 31.823 -0.050 0.000 0.985 737 V HN 0.916 nan 8.190 nan 0.000 0.459 738 H N 5.462 124.473 119.070 -0.099 0.000 2.333 738 H HA -0.016 4.665 4.556 0.208 0.000 0.302 738 H C 1.584 176.896 175.328 -0.026 0.000 1.075 738 H CA 2.048 58.108 56.048 0.020 0.000 1.348 738 H CB 0.384 30.218 29.762 0.121 0.000 1.393 738 H HN 0.743 nan 8.280 nan 0.000 0.509 739 R N -0.934 119.725 120.500 0.265 0.000 3.749 739 R HA -0.181 4.307 4.340 0.248 0.000 0.476 739 R C -0.312 176.228 176.300 0.400 0.000 0.814 739 R CA 1.350 57.602 56.100 0.254 0.000 1.494 739 R CB -1.518 28.713 30.300 -0.115 0.000 2.164 739 R HN 0.336 nan 8.270 nan 0.000 0.473 740 D N 0.375 121.076 120.400 0.503 0.000 2.908 740 D HA 0.154 4.942 4.640 0.248 0.000 0.361 740 D C -1.132 175.261 176.300 0.155 0.000 1.416 740 D CA -0.431 53.761 54.000 0.320 0.000 0.796 740 D CB 0.414 41.351 40.800 0.229 0.000 1.185 740 D HN 0.052 nan 8.370 nan 0.000 0.451 741 L N 1.667 122.935 121.223 0.074 0.000 2.385 741 L HA 0.676 5.165 4.340 0.248 0.000 0.281 741 L C -0.664 176.167 176.870 -0.065 0.000 1.106 741 L CA 0.069 54.804 54.840 -0.176 0.000 0.856 741 L CB 0.219 42.253 42.059 -0.041 0.000 1.186 741 L HN 0.191 nan 8.230 nan 0.000 0.453 742 A N 4.006 126.702 122.820 -0.207 0.000 2.604 742 A HA 0.715 5.184 4.320 0.248 0.000 0.295 742 A C 0.543 178.057 177.584 -0.117 0.000 1.067 742 A CA -0.155 51.691 52.037 -0.317 0.000 0.683 742 A CB 0.775 19.146 19.000 -1.049 0.000 1.281 742 A HN 0.997 nan 8.150 nan 0.000 0.407 743 A N 1.102 123.953 122.820 0.051 0.000 1.978 743 A HA -0.156 4.312 4.320 0.248 0.000 0.220 743 A C 1.957 179.541 177.584 0.001 0.000 1.170 743 A CA 1.955 54.022 52.037 0.049 0.000 0.636 743 A CB -0.613 18.460 19.000 0.122 0.000 0.810 743 A HN 1.078 nan 8.150 nan 0.000 0.448 744 R N -0.791 119.685 120.500 -0.040 0.000 2.200 744 R HA -0.069 4.419 4.340 0.248 0.000 0.234 744 R C 0.534 176.793 176.300 -0.067 0.000 1.127 744 R CA 1.586 57.657 56.100 -0.049 0.000 0.989 744 R CB -0.506 29.741 30.300 -0.089 0.000 0.869 744 R HN 0.329 nan 8.270 nan 0.000 0.459 745 N N 0.404 119.042 118.700 -0.104 0.000 2.270 745 N HA 0.148 5.036 4.740 0.248 0.000 0.198 745 N C -0.582 174.882 175.510 -0.077 0.000 1.117 745 N CA 0.185 53.182 53.050 -0.089 0.000 0.845 745 N CB 0.493 38.916 38.487 -0.107 0.000 0.980 745 N HN 0.143 nan 8.380 nan 0.000 0.486 746 I N 1.665 122.201 120.570 -0.057 0.000 2.359 746 I HA 0.325 4.644 4.170 0.248 0.000 0.294 746 I C 0.243 176.335 176.117 -0.041 0.000 0.987 746 I CA -0.555 60.719 61.300 -0.043 0.000 1.225 746 I CB 1.239 39.222 38.000 -0.029 0.000 1.366 746 I HN -0.228 nan 8.210 nan 0.000 0.466 747 L N 6.085 127.277 121.223 -0.053 0.000 2.334 747 L HA 0.694 5.183 4.340 0.248 0.000 0.272 747 L C -0.521 176.267 176.870 -0.137 0.000 1.020 747 L CA -0.973 53.812 54.840 -0.091 0.000 0.812 747 L CB 2.221 44.231 42.059 -0.081 0.000 1.264 747 L HN 0.197 nan 8.230 nan 0.000 0.439 748 V N 1.207 120.985 119.914 -0.227 0.000 2.531 748 V HA 0.347 4.616 4.120 0.248 0.000 0.301 748 V C -0.373 175.503 176.094 -0.364 0.000 1.034 748 V CA -0.901 61.211 62.300 -0.314 0.000 0.865 748 V CB 1.673 33.189 31.823 -0.512 0.000 0.995 748 V HN 0.898 nan 8.190 nan 0.000 0.424 749 N N 2.698 121.227 118.700 -0.285 0.000 2.476 749 N HA 0.235 5.123 4.740 0.248 0.000 0.287 749 N C 0.965 176.333 175.510 -0.237 0.000 1.262 749 N CA -0.303 52.593 53.050 -0.257 0.000 0.980 749 N CB 0.652 39.035 38.487 -0.172 0.000 1.163 749 N HN 0.323 nan 8.380 nan 0.000 0.592 750 S N -0.848 114.757 115.700 -0.157 0.000 2.442 750 S HA -0.048 4.570 4.470 0.248 0.000 0.236 750 S C 0.731 175.291 174.600 -0.068 0.000 1.007 750 S CA 0.648 58.792 58.200 -0.093 0.000 0.965 750 S CB -0.458 62.722 63.200 -0.034 0.000 0.773 750 S HN 0.566 nan 8.310 nan 0.000 0.504 751 N N 0.950 119.602 118.700 -0.080 0.000 2.268 751 N HA 0.288 5.177 4.740 0.248 0.000 0.204 751 N C 0.251 175.705 175.510 -0.093 0.000 1.124 751 N CA 0.087 53.099 53.050 -0.063 0.000 0.838 751 N CB 0.114 38.571 38.487 -0.051 0.000 0.994 751 N HN 0.293 nan 8.380 nan 0.000 0.489 752 L N -1.234 119.902 121.223 -0.145 0.000 4.560 752 L HA -0.202 4.286 4.340 0.248 0.000 0.415 752 L C -0.458 176.319 176.870 -0.156 0.000 1.123 752 L CA 0.042 54.767 54.840 -0.190 0.000 0.991 752 L CB -2.148 39.793 42.059 -0.197 0.000 2.127 752 L HN -0.124 nan 8.230 nan 0.000 0.765 753 V N 0.262 120.098 119.914 -0.130 0.000 2.572 753 V HA 0.045 4.314 4.120 0.248 0.000 0.291 753 V C 0.905 176.934 176.094 -0.108 0.000 1.039 753 V CA 0.080 62.320 62.300 -0.099 0.000 1.055 753 V CB 1.220 32.994 31.823 -0.082 0.000 0.969 753 V HN 0.326 nan 8.190 nan 0.000 0.482 754 C N 6.283 125.538 119.300 -0.075 0.000 2.341 754 C HA 0.594 5.202 4.460 0.248 0.000 0.338 754 C C 0.309 175.281 174.990 -0.031 0.000 1.257 754 C CA -1.005 57.976 59.018 -0.062 0.000 1.883 754 C CB 0.174 27.890 27.740 -0.039 0.000 2.334 754 C HN 0.865 nan 8.230 nan 0.000 0.524 755 K N 2.155 122.537 120.400 -0.029 0.000 2.422 755 K HA 0.559 5.027 4.320 0.248 0.000 0.251 755 K C -1.214 175.396 176.600 0.017 0.000 0.933 755 K CA -0.636 55.654 56.287 0.006 0.000 0.798 755 K CB 2.000 34.505 32.500 0.008 0.000 1.238 755 K HN 0.390 nan 8.250 nan 0.000 0.428 756 V N 2.361 122.303 119.914 0.046 0.000 2.572 756 V HA 0.094 4.362 4.120 0.248 0.000 0.291 756 V C 0.502 176.673 176.094 0.129 0.000 1.039 756 V CA 0.044 62.370 62.300 0.042 0.000 1.055 756 V CB 0.723 32.579 31.823 0.054 0.000 0.969 756 V HN 0.978 nan 8.190 nan 0.000 0.482 757 S N 2.404 118.100 115.700 -0.007 0.000 2.745 757 S HA 0.729 5.348 4.470 0.248 0.000 0.306 757 S C -0.643 173.785 174.600 -0.287 0.000 1.137 757 S CA -0.446 57.734 58.200 -0.033 0.000 0.900 757 S CB 1.916 65.135 63.200 0.032 0.000 1.176 757 S HN 0.903 nan 8.310 nan 0.000 0.520 758 D N -0.444 119.798 120.400 -0.264 0.000 4.260 758 D HA -0.109 4.680 4.640 0.248 0.000 0.245 758 D C -1.738 174.200 176.300 -0.603 0.000 1.060 758 D CA 0.447 54.294 54.000 -0.256 0.000 1.146 758 D CB -1.585 39.148 40.800 -0.111 0.000 0.837 758 D HN 0.477 nan 8.370 nan 0.000 0.390 759 F N 1.315 121.253 119.950 -0.020 0.000 2.495 759 F HA 0.806 5.500 4.527 0.277 0.000 0.327 759 F C 1.275 177.065 175.800 -0.017 0.000 1.103 759 F CA 0.412 58.400 58.000 -0.019 0.000 0.949 759 F CB 2.640 41.623 39.000 -0.029 0.000 1.142 759 F HN 0.376 nan 8.300 nan 0.000 0.457 760 G N 2.368 111.281 108.800 0.188 0.000 2.473 760 G HA2 0.398 4.507 3.960 0.248 0.000 0.298 760 G HA3 0.398 4.507 3.960 0.248 0.000 0.298 760 G C -1.165 173.747 174.900 0.020 0.000 1.575 760 G CA -0.753 44.387 45.100 0.065 0.000 0.846 760 G HN 0.633 nan 8.290 nan 0.000 0.585 761 L N 0.758 121.972 121.223 -0.014 0.000 2.906 761 L HA 0.265 4.753 4.340 0.248 0.000 0.255 761 L C 1.082 177.869 176.870 -0.139 0.000 1.166 761 L CA -0.028 54.772 54.840 -0.067 0.000 0.977 761 L CB 0.727 42.791 42.059 0.007 0.000 1.313 761 L HN 0.430 nan 8.230 nan 0.000 0.549 762 S N 0.546 116.155 115.700 -0.151 0.000 2.549 762 S HA 0.261 4.880 4.470 0.248 0.000 0.279 762 S C 0.410 174.848 174.600 -0.270 0.000 1.321 762 S CA -0.391 57.721 58.200 -0.147 0.000 1.054 762 S CB 0.704 63.850 63.200 -0.090 0.000 0.899 762 S HN 0.184 nan 8.310 nan 0.000 0.497 763 R N 1.138 121.525 120.500 -0.189 0.000 2.756 763 R HA 0.161 4.650 4.340 0.248 0.000 0.264 763 R C -0.269 175.900 176.300 -0.217 0.000 1.026 763 R CA 0.355 56.334 56.100 -0.202 0.000 1.121 763 R CB 0.116 30.389 30.300 -0.045 0.000 0.999 763 R HN 0.496 nan 8.270 nan 0.000 0.449 764 F N 0.672 120.583 119.950 -0.065 0.000 2.444 764 F HA 0.059 4.575 4.527 -0.019 0.000 0.331 764 F C 2.129 177.934 175.800 0.008 0.000 1.167 764 F CA -0.011 57.970 58.000 -0.032 0.000 1.262 764 F CB 0.218 39.203 39.000 -0.024 0.000 1.196 764 F HN 0.373 nan 8.300 nan 0.000 0.583 765 L N 0.957 122.322 121.223 0.236 0.000 2.081 765 L HA -0.233 4.255 4.340 0.248 0.000 0.212 765 L C 1.838 178.778 176.870 0.118 0.000 1.080 765 L CA 2.477 57.397 54.840 0.133 0.000 0.754 765 L CB -1.486 40.635 42.059 0.103 0.000 0.893 765 L HN 0.728 nan 8.230 nan 0.000 0.433 766 E N -0.435 119.847 120.200 0.137 0.000 2.338 766 E HA -0.129 4.370 4.350 0.248 0.000 0.197 766 E C 1.997 178.668 176.600 0.117 0.000 1.007 766 E CA 1.083 57.545 56.400 0.105 0.000 0.849 766 E CB -0.150 29.601 29.700 0.085 0.000 0.774 766 E HN 0.862 nan 8.360 nan 0.000 0.506 767 E N -0.038 120.252 120.200 0.149 0.000 2.447 767 E HA 0.052 4.550 4.350 0.248 0.000 0.195 767 E C 0.448 177.100 176.600 0.087 0.000 1.028 767 E CA -0.032 56.448 56.400 0.133 0.000 0.876 767 E CB 0.269 30.064 29.700 0.159 0.000 0.885 767 E HN 0.167 nan 8.360 nan 0.000 0.500 768 N N 0.602 119.347 118.700 0.075 0.000 2.823 768 N HA 0.067 4.956 4.740 0.248 0.000 0.324 768 N C -0.204 175.335 175.510 0.047 0.000 1.336 768 N CA -0.281 52.801 53.050 0.054 0.000 0.861 768 N CB 0.332 38.847 38.487 0.047 0.000 1.157 768 N HN -0.058 nan 8.380 nan 0.000 0.585 769 S N -0.031 115.693 115.700 0.039 0.000 2.593 769 S HA -0.082 4.537 4.470 0.248 0.000 0.300 769 S C 1.497 176.117 174.600 0.034 0.000 1.267 769 S CA 0.230 58.450 58.200 0.033 0.000 1.065 769 S CB 0.015 63.232 63.200 0.028 0.000 0.807 769 S HN 0.583 nan 8.310 nan 0.000 0.499 770 S N 2.535 118.253 115.700 0.030 0.000 2.429 770 S HA -0.257 4.361 4.470 0.248 0.000 0.251 770 S C 0.515 175.129 174.600 0.024 0.000 1.104 770 S CA 1.774 59.990 58.200 0.026 0.000 1.130 770 S CB -0.935 62.278 63.200 0.022 0.000 1.000 770 S HN 0.870 nan 8.310 nan 0.000 0.449 780 G N -0.002 108.868 108.800 0.116 0.000 2.741 780 G HA2 0.147 4.256 3.960 0.248 0.000 0.222 780 G HA3 0.147 4.256 3.960 0.248 0.000 0.222 780 G C -0.265 174.798 174.900 0.272 0.000 1.364 780 G CA -0.042 45.154 45.100 0.161 0.000 0.866 780 G HN 0.925 nan 8.290 nan 0.000 0.555 781 K N -0.818 119.676 120.400 0.156 0.000 2.118 781 K HA 0.590 5.059 4.320 0.248 0.000 0.264 781 K C 1.024 177.528 176.600 -0.160 0.000 1.000 781 K CA -0.298 56.023 56.287 0.056 0.000 0.929 781 K CB 1.179 33.686 32.500 0.012 0.000 1.021 781 K HN 0.633 nan 8.250 nan 0.000 0.463 782 I N 4.260 124.584 120.570 -0.410 0.000 2.741 782 I HA 0.040 4.359 4.170 0.248 0.000 0.288 782 I C -1.578 174.337 176.117 -0.335 0.000 1.192 782 I CA -1.236 59.584 61.300 -0.799 0.000 1.426 782 I CB 0.519 38.248 38.000 -0.452 0.000 1.367 782 I HN 0.461 nan 8.210 nan 0.000 0.563 783 P HA 0.070 nan 4.420 nan 0.000 0.263 783 P C 0.898 178.302 177.300 0.173 0.000 1.601 783 P CA -0.171 62.968 63.100 0.065 0.000 1.161 783 P CB 0.285 32.051 31.700 0.111 0.000 1.730 784 I N 2.888 123.497 120.570 0.066 0.000 2.151 784 I HA -0.241 4.078 4.170 0.248 0.000 0.243 784 I C 2.215 178.317 176.117 -0.025 0.000 1.080 784 I CA 1.669 62.954 61.300 -0.025 0.000 1.339 784 I CB -1.091 36.853 38.000 -0.093 0.000 1.039 784 I HN 0.311 nan 8.210 nan 0.000 0.409 785 R N -0.783 119.711 120.500 -0.011 0.000 2.241 785 R HA -0.154 4.335 4.340 0.248 0.000 0.224 785 R C 1.870 178.034 176.300 -0.227 0.000 1.101 785 R CA 0.996 56.942 56.100 -0.257 0.000 0.995 785 R CB -0.148 29.835 30.300 -0.529 0.000 0.870 785 R HN 0.489 nan 8.270 nan 0.000 0.463 786 W N 0.276 121.652 121.300 0.128 0.000 3.177 786 W HA 0.194 5.033 4.660 0.297 0.000 0.309 786 W C -0.126 176.550 176.519 0.261 0.000 1.224 786 W CA -0.094 57.383 57.345 0.221 0.000 1.718 786 W CB 0.551 30.117 29.460 0.177 0.000 1.078 786 W HN -0.136 nan 8.180 nan 0.000 0.618 787 T N 1.145 115.844 114.554 0.241 0.000 2.829 787 T HA 0.541 5.039 4.350 0.248 0.000 0.282 787 T C 0.282 174.715 174.700 -0.445 0.000 0.990 787 T CA -0.390 61.734 62.100 0.040 0.000 1.028 787 T CB 2.224 71.103 68.868 0.019 0.000 0.951 787 T HN -0.060 nan 8.240 nan 0.000 0.460 788 A N 4.676 127.134 122.820 -0.604 0.000 2.445 788 A HA 0.420 4.889 4.320 0.248 0.000 0.242 788 A C -1.006 176.049 177.584 -0.882 0.000 1.075 788 A CA -1.211 50.111 52.037 -1.191 0.000 0.777 788 A CB -0.071 18.615 19.000 -0.522 0.000 1.013 788 A HN 0.548 nan 8.150 nan 0.000 0.493 789 P HA -0.206 nan 4.420 nan 0.000 0.216 789 P C 1.143 178.143 177.300 -0.501 0.000 1.150 789 P CA 1.657 64.382 63.100 -0.625 0.000 0.837 789 P CB 0.059 31.454 31.700 -0.509 0.000 0.786 790 E N 0.519 120.480 120.200 -0.399 0.000 2.208 790 E HA -0.087 4.411 4.350 0.248 0.000 0.193 790 E C 1.848 178.244 176.600 -0.340 0.000 0.988 790 E CA 1.337 57.569 56.400 -0.280 0.000 0.828 790 E CB -1.073 28.626 29.700 -0.002 0.000 0.763 790 E HN 0.153 nan 8.360 nan 0.000 0.478 791 A N 1.542 124.092 122.820 -0.451 0.000 1.929 791 A HA 0.046 4.515 4.320 0.248 0.000 0.216 791 A C 2.373 179.597 177.584 -0.599 0.000 1.176 791 A CA 0.874 52.489 52.037 -0.702 0.000 0.628 791 A CB -0.521 17.912 19.000 -0.945 0.000 0.816 791 A HN 0.213 nan 8.150 nan 0.000 0.444 792 I N -0.135 120.156 120.570 -0.464 0.000 2.179 792 I HA -0.267 4.052 4.170 0.248 0.000 0.242 792 I C 2.976 178.878 176.117 -0.358 0.000 1.088 792 I CA 1.159 62.253 61.300 -0.343 0.000 1.357 792 I CB -0.316 37.487 38.000 -0.328 0.000 1.051 792 I HN 0.338 nan 8.210 nan 0.000 0.409 793 A N 0.478 122.973 122.820 -0.543 0.000 1.873 793 A HA -0.122 4.346 4.320 0.248 0.000 0.215 793 A C 1.891 179.102 177.584 -0.622 0.000 1.186 793 A CA 1.620 53.199 52.037 -0.763 0.000 0.616 793 A CB -0.740 17.453 19.000 -1.344 0.000 0.823 793 A HN 0.474 nan 8.150 nan 0.000 0.442 794 F N -2.520 117.347 119.950 -0.138 0.000 2.706 794 F HA 0.303 4.980 4.527 0.250 0.000 0.313 794 F C 0.779 176.528 175.800 -0.087 0.000 1.096 794 F CA -0.241 57.701 58.000 -0.097 0.000 1.219 794 F CB 0.454 39.398 39.000 -0.093 0.000 1.051 794 F HN 0.026 nan 8.300 nan 0.000 0.568 795 R N 0.390 120.865 120.500 -0.041 0.000 3.641 795 R HA -0.161 4.328 4.340 0.248 0.000 0.286 795 R C -0.875 175.408 176.300 -0.028 0.000 1.153 795 R CA 0.335 56.420 56.100 -0.026 0.000 0.775 795 R CB -1.797 28.633 30.300 0.216 0.000 1.215 795 R HN -0.000 nan 8.270 nan 0.000 0.474 796 K N 1.195 121.515 120.400 -0.135 0.000 2.266 796 K HA 0.224 4.693 4.320 0.248 0.000 0.274 796 K C -0.459 176.028 176.600 -0.190 0.000 1.090 796 K CA -0.048 56.216 56.287 -0.038 0.000 0.925 796 K CB 0.247 32.763 32.500 0.026 0.000 1.225 796 K HN -0.024 nan 8.250 nan 0.000 0.458 797 F N 1.460 121.461 119.950 0.085 0.000 2.405 797 F HA 0.228 4.915 4.527 0.267 0.000 0.355 797 F C 1.304 177.147 175.800 0.072 0.000 1.121 797 F CA -0.350 57.704 58.000 0.090 0.000 1.112 797 F CB 1.331 40.397 39.000 0.111 0.000 1.126 797 F HN 0.361 nan 8.300 nan 0.000 0.481 798 T N -1.813 112.876 114.554 0.225 0.000 2.838 798 T HA 0.298 4.797 4.350 0.248 0.000 0.292 798 T C 0.773 175.593 174.700 0.201 0.000 1.113 798 T CA -0.726 61.474 62.100 0.168 0.000 1.008 798 T CB 1.459 70.394 68.868 0.112 0.000 1.259 798 T HN 0.258 nan 8.240 nan 0.000 0.520 799 S N 0.079 115.889 115.700 0.182 0.000 2.419 799 S HA 0.000 4.619 4.470 0.248 0.000 0.233 799 S C 2.289 177.027 174.600 0.231 0.000 1.016 799 S CA 1.103 59.457 58.200 0.256 0.000 0.974 799 S CB -0.841 62.507 63.200 0.247 0.000 0.786 799 S HN 0.878 nan 8.310 nan 0.000 0.492 800 A N 1.568 124.473 122.820 0.141 0.000 2.014 800 A HA -0.038 4.431 4.320 0.248 0.000 0.218 800 A C 2.285 179.972 177.584 0.172 0.000 1.163 800 A CA 1.545 53.643 52.037 0.101 0.000 0.652 800 A CB -0.629 18.415 19.000 0.072 0.000 0.808 800 A HN 0.596 nan 8.150 nan 0.000 0.449 801 S N 0.175 115.989 115.700 0.191 0.000 2.406 801 S HA -0.133 4.486 4.470 0.248 0.000 0.228 801 S C 1.318 176.134 174.600 0.360 0.000 1.020 801 S CA 1.119 59.453 58.200 0.223 0.000 0.965 801 S CB -0.423 62.846 63.200 0.115 0.000 0.798 801 S HN 0.461 nan 8.310 nan 0.000 0.488 802 D N 2.607 123.238 120.400 0.386 0.000 2.182 802 D HA 0.024 4.813 4.640 0.248 0.000 0.201 802 D C 2.176 178.817 176.300 0.567 0.000 0.986 802 D CA 1.363 55.655 54.000 0.487 0.000 0.847 802 D CB -0.588 40.520 40.800 0.512 0.000 0.942 802 D HN 0.556 nan 8.370 nan 0.000 0.467 803 A N 0.854 123.877 122.820 0.338 0.000 1.933 803 A HA -0.173 4.295 4.320 0.248 0.000 0.218 803 A C 2.119 179.877 177.584 0.291 0.000 1.175 803 A CA 1.075 53.152 52.037 0.067 0.000 0.628 803 A CB -1.056 17.771 19.000 -0.289 0.000 0.814 803 A HN 0.411 nan 8.150 nan 0.000 0.444 804 W N 1.643 123.067 121.300 0.206 0.000 2.333 804 W HA -0.192 4.611 4.660 0.239 0.000 0.316 804 W C 2.113 178.878 176.519 0.410 0.000 1.215 804 W CA 2.229 59.768 57.345 0.322 0.000 1.278 804 W CB -0.839 28.777 29.460 0.259 0.000 1.154 804 W HN 0.401 nan 8.180 nan 0.000 0.486 805 S N 0.025 116.170 115.700 0.741 0.000 2.370 805 S HA -0.300 4.319 4.470 0.248 0.000 0.226 805 S C 1.518 176.414 174.600 0.493 0.000 1.033 805 S CA 1.821 60.406 58.200 0.642 0.000 1.011 805 S CB -1.266 62.266 63.200 0.553 0.000 0.852 805 S HN 0.445 nan 8.310 nan 0.000 0.457 806 Y N 2.514 123.035 120.300 0.368 0.000 2.165 806 Y HA -0.113 4.582 4.550 0.243 0.000 0.286 806 Y C 2.395 178.396 175.900 0.168 0.000 1.155 806 Y CA 1.260 59.531 58.100 0.284 0.000 1.164 806 Y CB -0.950 37.749 38.460 0.398 0.000 0.978 806 Y HN 0.223 nan 8.280 nan 0.000 0.513 807 G N 0.780 109.623 108.800 0.072 0.000 2.442 807 G HA2 -0.248 3.861 3.960 0.248 0.000 0.219 807 G HA3 -0.248 3.861 3.960 0.248 0.000 0.219 807 G C 1.545 176.522 174.900 0.128 0.000 1.141 807 G CA 1.249 46.198 45.100 -0.252 0.000 0.763 807 G HN 0.408 nan 8.290 nan 0.000 0.554 808 I N 0.929 121.751 120.570 0.420 0.000 2.226 808 I HA -0.103 4.215 4.170 0.248 0.000 0.245 808 I C 2.966 179.241 176.117 0.263 0.000 1.100 808 I CA 0.671 62.170 61.300 0.332 0.000 1.374 808 I CB -1.213 36.865 38.000 0.131 0.000 1.057 808 I HN 0.037 nan 8.210 nan 0.000 0.413 809 V N 0.863 120.885 119.914 0.181 0.000 2.332 809 V HA -0.308 3.960 4.120 0.248 0.000 0.248 809 V C 2.671 178.721 176.094 -0.073 0.000 1.055 809 V CA 1.704 64.044 62.300 0.066 0.000 1.038 809 V CB -0.576 31.211 31.823 -0.060 0.000 0.651 809 V HN 0.342 nan 8.190 nan 0.000 0.450 810 M N -1.654 117.800 119.600 -0.243 0.000 2.082 810 M HA -0.276 4.353 4.480 0.248 0.000 0.258 810 M C 2.080 178.364 176.300 -0.026 0.000 1.069 810 M CA 2.625 57.801 55.300 -0.206 0.000 1.102 810 M CB -0.566 31.877 32.600 -0.262 0.000 1.336 810 M HN 0.539 nan 8.290 nan 0.000 0.404 811 W N 1.594 122.847 121.300 -0.078 0.000 2.338 811 W HA -0.193 4.615 4.660 0.246 0.000 0.304 811 W C 2.128 178.613 176.519 -0.058 0.000 1.212 811 W CA 1.824 59.156 57.345 -0.021 0.000 1.264 811 W CB -0.096 29.406 29.460 0.071 0.000 1.142 811 W HN 0.214 nan 8.180 nan 0.000 0.512 812 E N -0.528 119.821 120.200 0.248 0.000 2.085 812 E HA -0.254 4.244 4.350 0.248 0.000 0.194 812 E C 2.057 178.609 176.600 -0.081 0.000 0.994 812 E CA 1.922 58.392 56.400 0.117 0.000 0.801 812 E CB -0.587 29.254 29.700 0.234 0.000 0.743 812 E HN 0.177 nan 8.360 nan 0.000 0.453 813 V N 1.201 121.053 119.914 -0.104 0.000 2.307 813 V HA -0.235 4.034 4.120 0.248 0.000 0.245 813 V C 2.159 178.035 176.094 -0.363 0.000 1.045 813 V CA 1.317 63.498 62.300 -0.199 0.000 1.024 813 V CB -0.274 31.454 31.823 -0.158 0.000 0.651 813 V HN 0.331 nan 8.190 nan 0.000 0.449 814 M N 0.723 120.135 119.600 -0.313 0.000 2.549 814 M HA -0.014 4.614 4.480 0.248 0.000 0.260 814 M C 1.987 178.082 176.300 -0.341 0.000 1.076 814 M CA 1.444 56.546 55.300 -0.330 0.000 1.090 814 M CB -1.303 31.160 32.600 -0.229 0.000 1.418 814 M HN 0.602 nan 8.290 nan 0.000 0.486 815 S N -1.460 113.985 115.700 -0.425 0.000 2.572 815 S HA 0.158 4.777 4.470 0.248 0.000 0.228 815 S C 0.443 175.014 174.600 -0.048 0.000 0.963 815 S CA -0.607 57.382 58.200 -0.352 0.000 0.939 815 S CB -0.793 61.914 63.200 -0.821 0.000 0.804 815 S HN 0.366 nan 8.310 nan 0.000 0.480 816 F N 1.664 121.539 119.950 -0.126 0.000 3.004 816 F HA -0.137 4.539 4.527 0.249 0.000 0.264 816 F C 1.356 177.139 175.800 -0.029 0.000 0.979 816 F CA 0.900 58.868 58.000 -0.054 0.000 0.896 816 F CB -1.676 37.287 39.000 -0.061 0.000 0.813 816 F HN 0.634 nan 8.300 nan 0.000 0.804 817 G N -0.283 108.552 108.800 0.059 0.000 2.137 817 G HA2 -0.252 3.856 3.960 0.248 0.000 0.237 817 G HA3 -0.252 3.856 3.960 0.248 0.000 0.237 817 G C 0.022 174.987 174.900 0.108 0.000 1.002 817 G CA 0.106 45.266 45.100 0.100 0.000 0.702 817 G HN 0.650 nan 8.290 nan 0.000 0.515 818 E N 0.214 120.446 120.200 0.054 0.000 2.408 818 E HA 0.440 4.939 4.350 0.248 0.000 0.259 818 E C 0.941 177.645 176.600 0.174 0.000 1.110 818 E CA -0.665 55.794 56.400 0.099 0.000 0.929 818 E CB 0.313 30.034 29.700 0.034 0.000 0.971 818 E HN 0.428 nan 8.360 nan 0.000 0.438 819 R N 3.813 124.391 120.500 0.129 0.000 2.316 819 R HA 0.214 4.702 4.340 0.248 0.000 0.314 819 R C -2.120 174.064 176.300 -0.193 0.000 1.069 819 R CA -1.649 54.487 56.100 0.060 0.000 0.959 819 R CB 0.214 30.560 30.300 0.075 0.000 0.987 819 R HN 0.363 nan 8.270 nan 0.000 0.446 820 P HA -0.073 nan 4.420 nan 0.000 0.261 820 P C -1.088 175.754 177.300 -0.763 0.000 1.183 820 P CA 0.525 63.054 63.100 -0.951 0.000 0.761 820 P CB 0.045 31.183 31.700 -0.936 0.000 0.785 821 Y N 0.401 120.090 120.300 -1.019 0.000 4.668 821 Y HA -0.324 4.370 4.550 0.240 0.000 0.234 821 Y C 1.352 177.214 175.900 -0.063 0.000 1.056 821 Y CA 0.787 58.600 58.100 -0.479 0.000 2.025 821 Y CB -2.913 35.352 38.460 -0.326 0.000 1.613 821 Y HN 0.465 nan 8.280 nan 0.000 0.653 822 W N 0.004 121.326 121.300 0.036 0.000 2.164 822 W HA -0.449 4.366 4.660 0.259 0.000 0.291 822 W C 1.732 178.283 176.519 0.053 0.000 1.276 822 W CA 2.139 59.527 57.345 0.071 0.000 1.209 822 W CB -1.658 27.846 29.460 0.074 0.000 0.887 822 W HN 0.419 nan 8.180 nan 0.000 0.530 823 D N 0.832 121.423 120.400 0.319 0.000 2.325 823 D HA 0.182 4.970 4.640 0.248 0.000 0.225 823 D C 0.733 177.095 176.300 0.103 0.000 1.096 823 D CA 0.282 54.380 54.000 0.162 0.000 0.844 823 D CB -0.655 40.218 40.800 0.121 0.000 0.925 823 D HN 0.087 nan 8.370 nan 0.000 0.513 824 M N 1.167 120.836 119.600 0.115 0.000 2.249 824 M HA 0.062 4.690 4.480 0.248 0.000 0.340 824 M C 0.876 177.169 176.300 -0.013 0.000 1.166 824 M CA -0.139 55.180 55.300 0.031 0.000 1.115 824 M CB 0.880 33.488 32.600 0.014 0.000 1.606 824 M HN 0.049 nan 8.290 nan 0.000 0.448 825 S N 2.042 117.717 115.700 -0.041 0.000 2.600 825 S HA 0.155 4.773 4.470 0.248 0.000 0.265 825 S C 0.818 175.360 174.600 -0.097 0.000 1.325 825 S CA -0.735 57.435 58.200 -0.051 0.000 1.002 825 S CB 0.671 63.843 63.200 -0.047 0.000 0.921 825 S HN 0.709 nan 8.310 nan 0.000 0.554 826 N N 1.065 119.712 118.700 -0.088 0.000 2.069 826 N HA -0.152 4.737 4.740 0.248 0.000 0.191 826 N C 1.728 177.148 175.510 -0.149 0.000 1.031 826 N CA 1.698 54.674 53.050 -0.124 0.000 0.852 826 N CB -0.800 37.636 38.487 -0.084 0.000 1.018 826 N HN 0.795 nan 8.380 nan 0.000 0.423 827 Q N 0.990 120.722 119.800 -0.114 0.000 2.119 827 Q HA -0.073 4.416 4.340 0.248 0.000 0.201 827 Q C 1.007 176.927 176.000 -0.134 0.000 0.972 827 Q CA 1.324 57.057 55.803 -0.116 0.000 0.847 827 Q CB -0.247 28.439 28.738 -0.086 0.000 0.903 827 Q HN 0.235 nan 8.270 nan 0.000 0.433 828 D N -0.995 119.327 120.400 -0.130 0.000 2.123 828 D HA -0.141 4.648 4.640 0.248 0.000 0.196 828 D C 1.792 177.968 176.300 -0.208 0.000 0.992 828 D CA 1.318 55.232 54.000 -0.143 0.000 0.833 828 D CB -0.121 40.607 40.800 -0.120 0.000 0.954 828 D HN 0.157 nan 8.370 nan 0.000 0.455 829 V N 1.043 120.786 119.914 -0.285 0.000 2.307 829 V HA -0.207 4.061 4.120 0.248 0.000 0.245 829 V C 2.537 178.414 176.094 -0.363 0.000 1.045 829 V CA 1.072 63.087 62.300 -0.475 0.000 1.024 829 V CB -0.336 31.055 31.823 -0.719 0.000 0.651 829 V HN 0.186 nan 8.190 nan 0.000 0.449 830 I N 0.647 121.050 120.570 -0.279 0.000 2.163 830 I HA -0.255 4.064 4.170 0.248 0.000 0.243 830 I C 2.372 178.385 176.117 -0.172 0.000 1.085 830 I CA 1.623 62.786 61.300 -0.229 0.000 1.347 830 I CB -0.542 37.337 38.000 -0.201 0.000 1.044 830 I HN 0.381 nan 8.210 nan 0.000 0.408 831 N N 1.162 119.774 118.700 -0.147 0.000 2.142 831 N HA -0.118 4.770 4.740 0.248 0.000 0.186 831 N C 1.909 177.372 175.510 -0.079 0.000 1.023 831 N CA 1.587 54.575 53.050 -0.104 0.000 0.852 831 N CB -0.521 37.910 38.487 -0.094 0.000 0.998 831 N HN 0.361 nan 8.380 nan 0.000 0.424 832 A N 1.830 124.591 122.820 -0.098 0.000 1.865 832 A HA -0.106 4.363 4.320 0.248 0.000 0.217 832 A C 2.144 179.772 177.584 0.073 0.000 1.191 832 A CA 1.047 53.061 52.037 -0.037 0.000 0.623 832 A CB -0.545 18.377 19.000 -0.129 0.000 0.826 832 A HN 0.107 nan 8.150 nan 0.000 0.444 833 I N 0.019 120.607 120.570 0.030 0.000 2.226 833 I HA -0.211 4.108 4.170 0.248 0.000 0.245 833 I C 2.419 178.566 176.117 0.051 0.000 1.100 833 I CA 2.038 63.386 61.300 0.080 0.000 1.374 833 I CB -1.390 36.628 38.000 0.030 0.000 1.057 833 I HN 0.538 nan 8.210 nan 0.000 0.413 834 E N 1.006 121.195 120.200 -0.018 0.000 2.204 834 E HA -0.210 4.289 4.350 0.248 0.000 0.195 834 E C 1.590 178.199 176.600 0.015 0.000 0.990 834 E CA 1.183 57.571 56.400 -0.020 0.000 0.821 834 E CB -0.017 29.648 29.700 -0.059 0.000 0.750 834 E HN 0.367 nan 8.360 nan 0.000 0.477 835 Q N 0.297 120.115 119.800 0.029 0.000 2.217 835 Q HA 0.082 4.571 4.340 0.248 0.000 0.226 835 Q C -0.486 175.566 176.000 0.086 0.000 0.875 835 Q CA 0.482 56.312 55.803 0.045 0.000 0.974 835 Q CB 0.653 29.408 28.738 0.029 0.000 1.079 835 Q HN 0.381 nan 8.270 nan 0.000 0.463 836 D N -1.213 119.247 120.400 0.100 0.000 2.911 836 D HA -0.245 4.544 4.640 0.248 0.000 0.199 836 D C -0.057 176.320 176.300 0.128 0.000 1.041 836 D CA 0.611 54.675 54.000 0.106 0.000 1.013 836 D CB -1.472 39.377 40.800 0.082 0.000 1.093 836 D HN 0.429 nan 8.370 nan 0.000 0.431 837 Y N 2.255 122.581 120.300 0.042 0.000 2.497 837 Y HA 0.283 4.979 4.550 0.244 0.000 0.334 837 Y C 0.531 176.453 175.900 0.037 0.000 1.199 837 Y CA 0.412 58.540 58.100 0.046 0.000 1.425 837 Y CB 0.534 39.019 38.460 0.041 0.000 1.291 837 Y HN -0.154 nan 8.280 nan 0.000 0.562 838 R N 5.675 125.708 120.500 -0.778 0.000 2.725 838 R HA 0.379 4.868 4.340 0.248 0.000 0.277 838 R C -1.241 174.480 176.300 -0.966 0.000 0.987 838 R CA -1.233 54.459 56.100 -0.680 0.000 0.901 838 R CB 1.530 31.715 30.300 -0.190 0.000 1.207 838 R HN 0.831 nan 8.270 nan 0.000 0.463 839 L N 4.207 124.921 121.223 -0.847 0.000 2.559 839 L HA 0.083 4.571 4.340 0.248 0.000 0.282 839 L C -1.532 175.386 176.870 0.080 0.000 1.232 839 L CA -0.806 53.692 54.840 -0.569 0.000 0.885 839 L CB 0.018 41.321 42.059 -1.259 0.000 1.131 839 L HN 0.257 nan 8.230 nan 0.000 0.498 840 P HA 0.263 nan 4.420 nan 0.000 0.278 840 P C -2.693 174.714 177.300 0.179 0.000 1.266 840 P CA -2.013 61.206 63.100 0.198 0.000 0.807 840 P CB -0.019 31.804 31.700 0.204 0.000 1.094 841 P HA 0.218 nan 4.420 nan 0.000 0.267 841 P C -2.334 174.952 177.300 -0.024 0.000 1.205 841 P CA -1.034 61.887 63.100 -0.298 0.000 0.765 841 P CB -1.252 30.201 31.700 -0.411 0.000 0.828 842 P HA 0.148 nan 4.420 nan 0.000 0.270 842 P C -2.338 174.920 177.300 -0.069 0.000 1.223 842 P CA -1.136 61.869 63.100 -0.157 0.000 0.785 842 P CB -1.222 30.229 31.700 -0.416 0.000 0.923 843 P HA -0.088 nan 4.420 nan 0.000 0.261 843 P C -0.066 177.230 177.300 -0.007 0.000 1.173 843 P CA 1.087 64.181 63.100 -0.010 0.000 0.760 843 P CB -0.083 31.619 31.700 0.004 0.000 0.783 844 D N -1.235 119.162 120.400 -0.006 0.000 3.028 844 D HA -0.177 4.611 4.640 0.248 0.000 0.207 844 D C 0.062 176.362 176.300 0.000 0.000 1.100 844 D CA 0.557 54.560 54.000 0.004 0.000 0.995 844 D CB -1.651 39.163 40.800 0.023 0.000 1.108 844 D HN 0.421 nan 8.370 nan 0.000 0.421 845 C N 2.181 121.469 119.300 -0.020 0.000 2.576 845 C HA 0.321 4.930 4.460 0.248 0.000 0.401 845 C C -1.855 173.133 174.990 -0.005 0.000 1.314 845 C CA -1.265 57.739 59.018 -0.023 0.000 1.855 845 C CB -0.112 27.601 27.740 -0.045 0.000 2.537 845 C HN 0.013 nan 8.230 nan 0.000 0.578 846 P HA 0.062 nan 4.420 nan 0.000 0.264 846 P C 0.869 178.186 177.300 0.028 0.000 1.183 846 P CA 0.564 63.670 63.100 0.011 0.000 0.763 846 P CB 0.472 32.177 31.700 0.008 0.000 0.807 847 T N 1.110 115.682 114.554 0.030 0.000 2.759 847 T HA -0.177 4.322 4.350 0.248 0.000 0.269 847 T C 1.837 176.566 174.700 0.050 0.000 1.042 847 T CA 2.182 64.315 62.100 0.056 0.000 1.140 847 T CB -0.637 68.255 68.868 0.040 0.000 0.864 847 T HN 0.602 nan 8.240 nan 0.000 0.455 848 S N 1.739 117.450 115.700 0.019 0.000 2.383 848 S HA -0.048 4.570 4.470 0.248 0.000 0.229 848 S C 2.058 176.647 174.600 -0.018 0.000 1.030 848 S CA 0.928 59.126 58.200 -0.003 0.000 1.002 848 S CB -0.810 62.386 63.200 -0.005 0.000 0.829 848 S HN 0.428 nan 8.310 nan 0.000 0.467 849 L N 0.695 121.915 121.223 -0.005 0.000 2.056 849 L HA -0.078 4.411 4.340 0.248 0.000 0.207 849 L C 3.025 179.870 176.870 -0.042 0.000 1.078 849 L CA 1.762 56.587 54.840 -0.025 0.000 0.749 849 L CB -0.714 41.335 42.059 -0.016 0.000 0.901 849 L HN 0.505 nan 8.230 nan 0.000 0.433 850 H N -0.299 118.723 119.070 -0.080 0.000 2.353 850 H HA -0.222 4.482 4.556 0.247 0.000 0.300 850 H C 2.253 177.497 175.328 -0.140 0.000 1.090 850 H CA 1.864 57.860 56.048 -0.088 0.000 1.327 850 H CB 0.422 30.174 29.762 -0.017 0.000 1.383 850 H HN 0.261 nan 8.280 nan 0.000 0.508 851 Q N 0.825 120.535 119.800 -0.150 0.000 2.124 851 Q HA -0.118 4.371 4.340 0.248 0.000 0.202 851 Q C 2.399 178.236 176.000 -0.271 0.000 0.977 851 Q CA 1.218 56.898 55.803 -0.205 0.000 0.850 851 Q CB -0.519 28.167 28.738 -0.088 0.000 0.901 851 Q HN 0.427 nan 8.270 nan 0.000 0.429 852 L N -0.366 120.719 121.223 -0.229 0.000 2.083 852 L HA -0.118 4.371 4.340 0.248 0.000 0.209 852 L C 2.024 178.640 176.870 -0.423 0.000 1.083 852 L CA 1.830 56.525 54.840 -0.241 0.000 0.752 852 L CB -0.494 41.483 42.059 -0.137 0.000 0.899 852 L HN 0.363 nan 8.230 nan 0.000 0.433 853 M N -1.432 117.808 119.600 -0.601 0.000 2.065 853 M HA -0.266 4.363 4.480 0.248 0.000 0.259 853 M C 2.208 177.642 176.300 -1.444 0.000 1.069 853 M CA 1.906 56.492 55.300 -1.190 0.000 1.110 853 M CB -0.578 31.250 32.600 -1.286 0.000 1.328 853 M HN 0.244 nan 8.290 nan 0.000 0.405 854 L N -0.063 120.607 121.223 -0.922 0.000 2.079 854 L HA -0.265 4.224 4.340 0.248 0.000 0.210 854 L C 2.016 178.679 176.870 -0.345 0.000 1.081 854 L CA 1.037 55.584 54.840 -0.490 0.000 0.752 854 L CB -0.940 40.919 42.059 -0.333 0.000 0.896 854 L HN 0.315 nan 8.230 nan 0.000 0.433 855 D N -0.455 119.738 120.400 -0.345 0.000 2.117 855 D HA -0.158 4.630 4.640 0.248 0.000 0.197 855 D C 2.264 178.427 176.300 -0.229 0.000 0.987 855 D CA 1.310 55.177 54.000 -0.221 0.000 0.829 855 D CB -0.426 40.260 40.800 -0.190 0.000 0.961 855 D HN 0.363 nan 8.370 nan 0.000 0.460 856 C N 0.315 119.386 119.300 -0.383 0.000 2.419 856 C HA -0.130 4.479 4.460 0.248 0.000 0.281 856 C C 1.695 176.538 174.990 -0.244 0.000 1.336 856 C CA 0.013 58.831 59.018 -0.334 0.000 1.770 856 C CB -0.968 26.499 27.740 -0.456 0.000 1.929 856 C HN 0.445 nan 8.230 nan 0.000 0.509 857 W N 1.066 122.098 121.300 -0.447 0.000 3.305 857 W HA 0.284 5.089 4.660 0.242 0.000 0.392 857 W C 0.585 176.983 176.519 -0.202 0.000 1.121 857 W CA -0.702 56.155 57.345 -0.813 0.000 1.909 857 W CB -1.380 27.463 29.460 -1.028 0.000 1.065 857 W HN 0.508 nan 8.180 nan 0.000 0.714 858 Q N 0.771 120.660 119.800 0.148 0.000 2.330 858 Q HA -0.054 4.435 4.340 0.248 0.000 0.279 858 Q C 1.648 177.849 176.000 0.335 0.000 1.024 858 Q CA 0.290 56.206 55.803 0.188 0.000 0.900 858 Q CB 1.179 29.975 28.738 0.096 0.000 1.221 858 Q HN -0.179 nan 8.270 nan 0.000 0.396 859 K N 1.935 122.500 120.400 0.274 0.000 2.063 859 K HA -0.168 4.300 4.320 0.248 0.000 0.208 859 K C 0.204 176.895 176.600 0.152 0.000 1.048 859 K CA 1.313 57.737 56.287 0.229 0.000 0.928 859 K CB -0.031 32.555 32.500 0.144 0.000 0.713 859 K HN 0.558 nan 8.250 nan 0.000 0.442 860 D N 0.384 120.856 120.400 0.121 0.000 2.344 860 D HA -0.018 4.771 4.640 0.248 0.000 0.253 860 D C 0.826 177.183 176.300 0.095 0.000 1.255 860 D CA -0.046 54.006 54.000 0.086 0.000 0.894 860 D CB 0.526 41.363 40.800 0.062 0.000 1.067 860 D HN 0.309 nan 8.370 nan 0.000 0.492 861 R N 3.324 123.878 120.500 0.090 0.000 2.139 861 R HA -0.187 4.301 4.340 0.248 0.000 0.243 861 R C 0.801 177.137 176.300 0.060 0.000 1.145 861 R CA 0.995 57.150 56.100 0.091 0.000 0.976 861 R CB -0.369 29.975 30.300 0.073 0.000 0.866 861 R HN 0.222 nan 8.270 nan 0.000 0.449 862 N N 0.958 119.683 118.700 0.043 0.000 2.459 862 N HA -0.025 4.864 4.740 0.248 0.000 0.181 862 N C 1.308 176.828 175.510 0.016 0.000 1.046 862 N CA 1.279 54.344 53.050 0.024 0.000 0.904 862 N CB 0.155 38.653 38.487 0.020 0.000 0.964 862 N HN 0.472 nan 8.380 nan 0.000 0.444 863 A N 0.471 123.306 122.820 0.024 0.000 2.178 863 A HA 0.112 4.581 4.320 0.248 0.000 0.211 863 A C 1.032 178.613 177.584 -0.004 0.000 1.157 863 A CA -0.020 52.024 52.037 0.012 0.000 0.780 863 A CB 0.096 19.110 19.000 0.023 0.000 0.828 863 A HN 0.109 nan 8.150 nan 0.000 0.476 864 R N 0.992 121.495 120.500 0.004 0.000 2.694 864 R HA 0.264 4.753 4.340 0.248 0.000 0.268 864 R C -2.422 173.830 176.300 -0.081 0.000 1.061 864 R CA -1.502 54.580 56.100 -0.029 0.000 1.133 864 R CB -0.075 30.229 30.300 0.006 0.000 1.020 864 R HN 0.206 nan 8.270 nan 0.000 0.475 865 P HA 0.050 nan 4.420 nan 0.000 0.271 865 P C -0.670 176.487 177.300 -0.238 0.000 1.218 865 P CA 0.120 63.127 63.100 -0.155 0.000 0.780 865 P CB 0.692 32.291 31.700 -0.169 0.000 0.901 866 R N 1.253 121.638 120.500 -0.192 0.000 2.577 866 R HA 0.273 4.762 4.340 0.248 0.000 0.269 866 R C 1.352 177.495 176.300 -0.261 0.000 1.084 866 R CA -0.464 55.503 56.100 -0.222 0.000 1.163 866 R CB 0.056 30.311 30.300 -0.075 0.000 1.100 866 R HN 0.392 nan 8.270 nan 0.000 0.547 867 F N 1.329 121.239 119.950 -0.067 0.000 2.216 867 F HA -0.080 4.592 4.527 0.241 0.000 0.300 867 F C -0.663 175.077 175.800 -0.099 0.000 1.085 867 F CA 1.058 58.986 58.000 -0.121 0.000 1.326 867 F CB -0.867 38.059 39.000 -0.124 0.000 1.027 867 F HN 0.462 nan 8.300 nan 0.000 0.497 868 P HA -0.174 nan 4.420 nan 0.000 0.216 868 P C 1.210 178.515 177.300 0.008 0.000 1.150 868 P CA 1.369 64.497 63.100 0.047 0.000 0.837 868 P CB 0.014 31.736 31.700 0.037 0.000 0.786 869 Q N -1.012 118.774 119.800 -0.024 0.000 2.172 869 Q HA -0.055 4.433 4.340 0.248 0.000 0.200 869 Q C 2.108 178.075 176.000 -0.055 0.000 0.964 869 Q CA 0.959 56.737 55.803 -0.042 0.000 0.855 869 Q CB -1.346 27.357 28.738 -0.057 0.000 0.918 869 Q HN 0.067 nan 8.270 nan 0.000 0.444 870 V N -0.423 119.440 119.914 -0.086 0.000 2.295 870 V HA -0.236 4.033 4.120 0.248 0.000 0.246 870 V C 2.083 178.152 176.094 -0.042 0.000 1.049 870 V CA 1.547 63.789 62.300 -0.096 0.000 1.024 870 V CB -0.621 31.081 31.823 -0.201 0.000 0.648 870 V HN 0.169 nan 8.190 nan 0.000 0.447 871 V N -0.121 119.782 119.914 -0.018 0.000 2.332 871 V HA -0.261 4.007 4.120 0.248 0.000 0.248 871 V C 2.573 178.670 176.094 0.004 0.000 1.055 871 V CA 2.346 64.648 62.300 0.003 0.000 1.038 871 V CB -0.815 31.021 31.823 0.021 0.000 0.651 871 V HN 0.553 nan 8.190 nan 0.000 0.450 872 S N 0.268 115.968 115.700 -0.001 0.000 2.359 872 S HA -0.234 4.385 4.470 0.248 0.000 0.224 872 S C 2.243 176.839 174.600 -0.005 0.000 1.035 872 S CA 1.589 59.788 58.200 -0.002 0.000 1.018 872 S CB -0.597 62.599 63.200 -0.006 0.000 0.876 872 S HN 0.673 nan 8.310 nan 0.000 0.448 873 A N 1.352 124.165 122.820 -0.013 0.000 1.908 873 A HA -0.046 4.422 4.320 0.248 0.000 0.218 873 A C 2.144 179.726 177.584 -0.002 0.000 1.181 873 A CA 1.321 53.350 52.037 -0.013 0.000 0.627 873 A CB -0.766 18.218 19.000 -0.026 0.000 0.818 873 A HN 0.462 nan 8.150 nan 0.000 0.445 874 L N -0.648 120.580 121.223 0.008 0.000 2.093 874 L HA -0.165 4.324 4.340 0.248 0.000 0.208 874 L C 2.067 178.945 176.870 0.013 0.000 1.085 874 L CA 1.264 56.116 54.840 0.019 0.000 0.755 874 L CB -0.652 41.431 42.059 0.041 0.000 0.904 874 L HN 0.271 nan 8.230 nan 0.000 0.435 875 D N -0.081 120.325 120.400 0.010 0.000 2.117 875 D HA -0.154 4.635 4.640 0.248 0.000 0.197 875 D C 2.385 178.688 176.300 0.005 0.000 0.987 875 D CA 0.983 54.987 54.000 0.008 0.000 0.829 875 D CB 0.025 40.829 40.800 0.007 0.000 0.961 875 D HN 0.065 nan 8.370 nan 0.000 0.460 876 K N 0.022 120.423 120.400 0.002 0.000 2.057 876 K HA -0.043 4.425 4.320 0.248 0.000 0.207 876 K C 2.404 179.004 176.600 0.001 0.000 1.049 876 K CA 0.753 57.040 56.287 0.000 0.000 0.931 876 K CB -0.474 32.025 32.500 -0.003 0.000 0.714 876 K HN 0.315 nan 8.250 nan 0.000 0.440 877 M N -0.272 119.329 119.600 0.002 0.000 2.080 877 M HA -0.098 4.531 4.480 0.248 0.000 0.260 877 M C 2.252 178.555 176.300 0.005 0.000 1.068 877 M CA 1.867 57.168 55.300 0.003 0.000 1.109 877 M CB -0.596 32.006 32.600 0.004 0.000 1.342 877 M HN 0.151 nan 8.290 nan 0.000 0.405 878 I N -0.694 119.880 120.570 0.006 0.000 2.226 878 I HA -0.314 4.005 4.170 0.248 0.000 0.245 878 I C 2.632 178.752 176.117 0.006 0.000 1.100 878 I CA 1.198 62.502 61.300 0.007 0.000 1.374 878 I CB -0.325 37.679 38.000 0.007 0.000 1.057 878 I HN 0.153 nan 8.210 nan 0.000 0.413 879 R N 0.081 120.584 120.500 0.004 0.000 2.189 879 R HA 0.080 4.569 4.340 0.248 0.000 0.218 879 R C 0.720 177.023 176.300 0.004 0.000 1.074 879 R CA 0.592 56.694 56.100 0.004 0.000 0.991 879 R CB -1.048 29.254 30.300 0.003 0.000 0.883 879 R HN 0.497 nan 8.270 nan 0.000 0.457 880 N N 0.579 119.282 118.700 0.004 0.000 2.757 880 N HA 0.176 5.064 4.740 0.248 0.000 0.296 880 N C -2.320 173.193 175.510 0.005 0.000 1.874 880 N CA -1.141 51.911 53.050 0.004 0.000 0.885 880 N CB 1.730 40.218 38.487 0.002 0.000 1.242 880 N HN 0.212 nan 8.380 nan 0.000 0.488 881 P HA -0.092 nan 4.420 nan 0.000 0.222 881 P C 1.318 178.623 177.300 0.008 0.000 1.147 881 P CA 0.681 63.786 63.100 0.008 0.000 0.790 881 P CB 0.419 32.126 31.700 0.010 0.000 0.780 882 A N 1.391 124.215 122.820 0.007 0.000 1.948 882 A HA -0.216 4.253 4.320 0.248 0.000 0.220 882 A C 2.485 180.072 177.584 0.006 0.000 1.177 882 A CA 2.479 54.519 52.037 0.006 0.000 0.636 882 A CB -1.619 17.384 19.000 0.005 0.000 0.815 882 A HN 0.414 nan 8.150 nan 0.000 0.449 883 S N 0.030 115.733 115.700 0.005 0.000 2.400 883 S HA -0.091 4.527 4.470 0.248 0.000 0.232 883 S C 1.635 176.238 174.600 0.005 0.000 1.025 883 S CA 1.472 59.674 58.200 0.004 0.000 0.993 883 S CB -0.706 62.495 63.200 0.002 0.000 0.808 883 S HN 0.471 nan 8.310 nan 0.000 0.478 884 L N 0.658 121.885 121.223 0.006 0.000 2.552 884 L HA 0.056 4.545 4.340 0.248 0.000 0.227 884 L C 2.600 179.475 176.870 0.009 0.000 1.146 884 L CA 0.450 55.295 54.840 0.008 0.000 0.858 884 L CB -0.435 41.629 42.059 0.009 0.000 0.969 884 L HN 0.231 nan 8.230 nan 0.000 0.451 885 K N 0.153 120.558 120.400 0.009 0.000 2.217 885 K HA 0.074 4.543 4.320 0.248 0.000 0.202 885 K C 0.869 177.474 176.600 0.007 0.000 1.051 885 K CA 0.458 56.750 56.287 0.008 0.000 0.952 885 K CB -0.441 32.063 32.500 0.007 0.000 0.736 885 K HN 0.266 nan 8.250 nan 0.000 0.453 886 I N 1.664 122.238 120.570 0.007 0.000 2.436 886 I HA 0.106 4.424 4.170 0.248 0.000 0.289 886 I C -0.323 175.799 176.117 0.008 0.000 1.083 886 I CA -0.124 61.181 61.300 0.007 0.000 1.372 886 I CB 0.681 38.685 38.000 0.008 0.000 1.408 886 I HN -0.119 nan 8.210 nan 0.000 0.516 887 V N 5.706 125.623 119.914 0.005 0.000 2.962 887 V HA 0.682 4.951 4.120 0.248 0.000 0.313 887 V C 0.347 176.440 176.094 -0.002 0.000 1.099 887 V CA -0.784 61.517 62.300 0.002 0.000 0.971 887 V CB 1.833 33.656 31.823 -0.000 0.000 1.028 887 V HN 0.824 nan 8.190 nan 0.000 0.430 888 A N 0.000 122.815 122.820 -0.009 0.000 2.254 888 A HA 0.000 4.469 4.320 0.248 0.000 0.244 888 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 888 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 888 A HN 0.000 nan 8.150 nan 0.000 0.486